Chloroacetic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01650 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Chloroacetic Acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 6 | 7 | |
|---|---|---|
| 6 | 4.042 | -12.4 |
| 7 | 0 | 4.042 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |
| 4.04223 | 1.0 | standard |