| SpectraBase Compound ID | 53anvH3wzII |
|---|---|
| InChI | InChI=1S/C11H14O2S/c1-8(2)13-11(12)9-4-6-10(14-3)7-5-9/h4-8H,1-3H3 |
| InChIKey | QFMRTDBHSKNEEC-UHFFFAOYSA-N |
| Mol Weight | 210.29 g/mol |
| Molecular Formula | C11H14O2S |
| Exact Mass | 210.071451 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KYaPYJaxtEX |
|---|---|
| Name | Benzoic acid, 4-(methylthio)-, isopropyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 210.071450863 u |
| Formula | C11H14O2S |
| InChI | InChI=1S/C11H14O2S/c1-8(2)13-11(12)9-4-6-10(14-3)7-5-9/h4-8H,1-3H3 |
| InChIKey | QFMRTDBHSKNEEC-UHFFFAOYSA-N |
| Molecular Weight | 210.291 g/mol |
| SMILES | C1=CC(=CC=C1C(OC(C)C)=O)SC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.934911 |