| SpectraBase Compound ID | 9iqwCvjGQfp |
|---|---|
| InChI | InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3 |
| InChIKey | UNXVHBOJSCWVCD-UHFFFAOYSA-N |
| Mol Weight | 193.22 g/mol |
| Molecular Formula | C9H7NO2S |
| Exact Mass | 193.01975 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 9SMgzohN81M |
|---|---|
| Name | Benzoic acid, 2-isothiocyanato-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 193.019749641 u |
| Formula | C9H7NO2S |
| InChI | InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3 |
| InChIKey | UNXVHBOJSCWVCD-UHFFFAOYSA-N |
| Molecular Weight | 193.220 g/mol |
| SMILES | C(OC)(C=1C=CC=CC1N=C=S)=O |
| Spectrum/Structure Validation Score (Raman) | 0.978508 |