2-[3-(Trifluoromethyl)phenoxy]acetonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.05727 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H6F3NO/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6H,5H2 | |
| Note 1 | 16?!7 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-[3-(Trifluoromethyl)phenoxy]acetonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|
| 15 | 7.588 | 8.248 | 8.838 | 0 | 0 | 0 |
| 16 | 0 | 7.474 | 1.444 | 0 | 0 | 0 |
| 17 | 0 | 0 | 7.347 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 5.095 | -14.0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 5.095 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.426 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.0951 | 1.0 | standard |
| 7.33903 | 0.160478 | standard |
| 7.34086 | 0.161868 | standard |
| 7.3537 | 0.180777 | standard |
| 7.35552 | 0.181453 | standard |
| 7.42657 | 0.500957 | standard |
| 7.4656 | 0.151516 | standard |
| 7.46743 | 0.153878 | standard |
| 7.47934 | 0.193543 | standard |
| 7.48116 | 0.189341 | standard |
| 7.57416 | 0.153195 | standard |
| 7.58839 | 0.230544 | standard |
| 7.60252 | 0.108004 | standard |
| 5.0951 | 1.0 | standard |
| 7.15678 | 0.04936 | standard |
| 7.25522 | 0.0697751 | standard |
| 7.42743 | 0.940624 | standard |
| 7.48689 | 0.80677 | standard |
| 7.67449 | 0.0849011 | standard |
| 7.86681 | 0.0228771 | standard |
| 5.0951 | 1.0 | standard |
| 7.23575 | 0.071976 | standard |
| 7.28873 | 0.0890362 | standard |
| 7.36078 | 0.165987 | standard |
| 7.42334 | 0.72342 | standard |
| 7.49038 | 0.535696 | standard |
| 7.50876 | 0.537886 | standard |
| 7.63418 | 0.125371 | standard |
| 7.76663 | 0.0324283 | standard |
| 5.0951 | 1.0 | standard |
| 7.2694 | 0.0873926 | standard |
| 7.30281 | 0.102573 | standard |
| 7.36633 | 0.175875 | standard |
| 7.40145 | 0.358804 | standard |
| 7.42575 | 0.637406 | standard |
| 7.49066 | 0.408539 | standard |
| 7.52094 | 0.472155 | standard |
| 7.61749 | 0.157405 | standard |
| 7.71789 | 0.04157 | standard |
| 5.0951 | 1.0 | standard |
| 7.27981 | 0.0934678 | standard |
| 7.30734 | 0.107774 | standard |
| 7.36716 | 0.176855 | standard |
| 7.39547 | 0.311474 | standard |
| 7.42662 | 0.623669 | standard |
| 7.49051 | 0.37126 | standard |
| 7.52264 | 0.430389 | standard |
| 7.61235 | 0.170869 | standard |
| 7.70197 | 0.0457844 | standard |
| 5.0951 | 1.0 | standard |
| 7.28777 | 0.0970399 | standard |
| 7.31083 | 0.112029 | standard |
| 7.36754 | 0.178158 | standard |
| 7.39085 | 0.269457 | standard |
| 7.42698 | 0.595321 | standard |
| 7.49032 | 0.338895 | standard |
| 7.52722 | 0.346141 | standard |
| 7.60834 | 0.182029 | standard |
| 7.6894 | 0.0497231 | standard |
| 5.0951 | 1.0 | standard |
| 7.32039 | 0.133288 | standard |
| 7.32784 | 0.141323 | standard |
| 7.36306 | 0.183319 | standard |
| 7.37062 | 0.200506 | standard |
| 7.42659 | 0.513206 | standard |
| 7.44547 | 0.138028 | standard |
| 7.45338 | 0.135589 | standard |
| 7.48691 | 0.238913 | standard |
| 7.49423 | 0.203581 | standard |
| 7.55145 | 0.209616 | standard |
| 7.5935 | 0.225418 | standard |
| 7.63523 | 0.0768499 | standard |
| 5.0951 | 1.0 | standard |
| 7.32995 | 0.145726 | standard |
| 7.33425 | 0.150089 | standard |
| 7.35906 | 0.183851 | standard |
| 7.36319 | 0.191773 | standard |
| 7.42657 | 0.504326 | standard |
| 7.45644 | 0.133982 | standard |
| 7.4606 | 0.138446 | standard |
| 7.48373 | 0.216529 | standard |
| 7.48782 | 0.199339 | standard |
| 7.56197 | 0.18037 | standard |
| 7.59035 | 0.229622 | standard |
| 7.61848 | 0.0907502 | standard |
| 5.0951 | 1.0 | standard |
| 7.33464 | 0.153962 | standard |
| 7.33746 | 0.156845 | standard |
| 7.35642 | 0.181081 | standard |
| 7.35941 | 0.18607 | standard |
| 7.42657 | 0.502235 | standard |
| 7.4612 | 0.142262 | standard |
| 7.46403 | 0.145346 | standard |
| 7.48171 | 0.206185 | standard |
| 7.48451 | 0.195555 | standard |
| 7.56792 | 0.166498 | standard |
| 7.58916 | 0.231893 | standard |
| 7.61035 | 0.0989239 | standard |
| 5.0951 | 1.0 | standard |
| 7.33732 | 0.158632 | standard |
| 7.33951 | 0.160264 | standard |
| 7.35487 | 0.18072 | standard |
| 7.35706 | 0.18304 | standard |
| 7.42657 | 0.501387 | standard |
| 7.46389 | 0.148119 | standard |
| 7.46609 | 0.150979 | standard |
| 7.48027 | 0.197573 | standard |
| 7.48246 | 0.191006 | standard |
| 7.57158 | 0.15843 | standard |
| 7.58864 | 0.232466 | standard |
| 7.60559 | 0.104269 | standard |
| 5.0951 | 1.0 | standard |
| 7.33903 | 0.160479 | standard |
| 7.34086 | 0.16187 | standard |
| 7.3537 | 0.180778 | standard |
| 7.35552 | 0.181454 | standard |
| 7.42657 | 0.500957 | standard |
| 7.4656 | 0.151517 | standard |
| 7.46743 | 0.153879 | standard |
| 7.47934 | 0.193545 | standard |
| 7.48116 | 0.189342 | standard |
| 7.57416 | 0.153195 | standard |
| 7.58839 | 0.230545 | standard |
| 7.60252 | 0.108004 | standard |
| 5.0951 | 1.0 | standard |
| 7.34029 | 0.163112 | standard |
| 7.34178 | 0.16429 | standard |
| 7.35287 | 0.180271 | standard |
| 7.35436 | 0.180034 | standard |
| 7.42657 | 0.500687 | standard |
| 7.46686 | 0.155333 | standard |
| 7.46835 | 0.157266 | standard |
| 7.47862 | 0.190424 | standard |
| 7.48011 | 0.187787 | standard |
| 7.57595 | 0.149496 | standard |
| 7.58817 | 0.233639 | standard |
| 7.60034 | 0.110729 | standard |
| 5.0951 | 1.0 | standard |
| 7.34075 | 0.162315 | standard |
| 7.34221 | 0.163501 | standard |
| 7.35257 | 0.183251 | standard |
| 7.35385 | 0.182313 | standard |
| 7.42657 | 0.500591 | standard |
| 7.46732 | 0.155105 | standard |
| 7.46878 | 0.157037 | standard |
| 7.4783 | 0.18821 | standard |
| 7.47976 | 0.186404 | standard |
| 7.57674 | 0.148062 | standard |
| 7.58812 | 0.23587 | standard |
| 7.59945 | 0.111869 | standard |
| 5.0951 | 1.0 | standard |
| 7.34126 | 0.165542 | standard |
| 7.34249 | 0.166577 | standard |
| 7.35225 | 0.18188 | standard |
| 7.35348 | 0.180943 | standard |
| 7.42657 | 0.500518 | standard |
| 7.46783 | 0.158711 | standard |
| 7.46906 | 0.160376 | standard |
| 7.47798 | 0.186233 | standard |
| 7.47939 | 0.184472 | standard |
| 7.57744 | 0.146822 | standard |
| 7.58807 | 0.229126 | standard |
| 7.59875 | 0.112826 | standard |
| 5.0951 | 1.0 | standard |
| 7.34192 | 0.166299 | standard |
| 7.34302 | 0.167317 | standard |
| 7.35172 | 0.180924 | standard |
| 7.35282 | 0.179984 | standard |
| 7.42657 | 0.500407 | standard |
| 7.46849 | 0.160225 | standard |
| 7.46958 | 0.161779 | standard |
| 7.47755 | 0.183906 | standard |
| 7.47882 | 0.182308 | standard |
| 7.57853 | 0.144708 | standard |
| 7.58802 | 0.230058 | standard |
| 7.59746 | 0.114534 | standard |
| 5.0951 | 1.0 | standard |
| 7.34217 | 0.163054 | standard |
| 7.34335 | 0.164131 | standard |
| 7.35152 | 0.181322 | standard |
| 7.35253 | 0.180468 | standard |
| 7.42657 | 0.500365 | standard |
| 7.46878 | 0.161606 | standard |
| 7.46978 | 0.163076 | standard |
| 7.47735 | 0.183611 | standard |
| 7.47853 | 0.182093 | standard |
| 7.57892 | 0.143791 | standard |
| 7.58796 | 0.233836 | standard |
| 7.59697 | 0.115199 | standard |
| 5.0951 | 1.0 | standard |
| 7.34247 | 0.164212 | standard |
| 7.34355 | 0.165233 | standard |
| 7.35128 | 0.177266 | standard |
| 7.35237 | 0.176321 | standard |
| 7.42657 | 0.500329 | standard |
| 7.46907 | 0.163433 | standard |
| 7.46998 | 0.164797 | standard |
| 7.47729 | 0.189004 | standard |
| 7.47819 | 0.187718 | standard |
| 7.57942 | 0.143049 | standard |
| 7.58796 | 0.232146 | standard |
| 7.59647 | 0.115885 | standard |
| 5.0951 | 1.0 | standard |
| 7.34359 | 0.163624 | standard |
| 7.34451 | 0.165683 | standard |
| 7.35046 | 0.178368 | standard |
| 7.35119 | 0.176645 | standard |
| 7.42657 | 0.500218 | standard |
| 7.4702 | 0.164703 | standard |
| 7.47093 | 0.165886 | standard |
| 7.47639 | 0.178298 | standard |
| 7.47731 | 0.176983 | standard |
| 7.5813 | 0.13967 | standard |
| 7.58785 | 0.235701 | standard |
| 7.59439 | 0.120441 | standard |