| SpectraBase Compound ID | 75a4tT0pAFH |
|---|---|
| InChI | InChI=1S/C11H11NO2S/c1-14-11(13)10(12-8-15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3 |
| InChIKey | XIAZBEQOUOVUEY-UHFFFAOYSA-N |
| Mol Weight | 221.27 g/mol |
| Molecular Formula | C11H11NO2S |
| Exact Mass | 221.05105 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DpWqiUH30D9 |
|---|---|
| Name | Methyl 2-isothiocyanato-3-phenylpropionate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 221.051049770 u |
| Formula | C11H11NO2S |
| InChI | InChI=1S/C11H11NO2S/c1-14-11(13)10(12-8-15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3 |
| InChIKey | XIAZBEQOUOVUEY-UHFFFAOYSA-N |
| Molecular Weight | 221.274 g/mol |
| SMILES | C1(=CC=CC=C1)CC(C(=O)OC)N=C=S |