| SpectraBase Compound ID | JNqb5ziStqF |
|---|---|
| InChI | InChI=1S/C10H10O3S/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3 |
| InChIKey | BNPNCJLZIHWQEF-UHFFFAOYSA-N |
| Mol Weight | 210.25 g/mol |
| Molecular Formula | C10H10O3S |
| Exact Mass | 210.035065 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CybhXvtpaIU |
|---|---|
| Name | Benzoic acid, 2-(acetylthio)-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 210.035065353 u |
| Formula | C10H10O3S |
| InChI | InChI=1S/C10H10O3S/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3 |
| InChIKey | BNPNCJLZIHWQEF-UHFFFAOYSA-N |
| Molecular Weight | 210.247 g/mol |
| SMILES | C1(=CC=CC=C1C(=O)OC)SC(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.814476 |