| SpectraBase Compound ID | AD21s1RSo7h |
|---|---|
| InChI | InChI=1S/C10H9NO2S/c1-2-13-10(12)8-4-3-5-9(6-8)11-7-14/h3-6H,2H2,1H3 |
| InChIKey | MCHONYMFRSKTLR-UHFFFAOYSA-N |
| Mol Weight | 207.25 g/mol |
| Molecular Formula | C10H9NO2S |
| Exact Mass | 207.0354 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1H4PBeKjCOK |
|---|---|
| Name | 3-Ethoxycarbonylphenyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 207.035399706 u |
| Formula | C10H9NO2S |
| InChI | InChI=1S/C10H9NO2S/c1-2-13-10(12)8-4-3-5-9(6-8)11-7-14/h3-6H,2H2,1H3 |
| InChIKey | MCHONYMFRSKTLR-UHFFFAOYSA-N |
| Molecular Weight | 207.247 g/mol |
| SMILES | C1=C(C=CC=C1C(OCC)=O)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.870982 |