| SpectraBase Compound ID | BaXil2nn7Yc |
|---|---|
| InChI | InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13) |
| InChIKey | BCAYPPFBOJCRPN-UHFFFAOYSA-N |
| Mol Weight | 224.27 g/mol |
| Molecular Formula | C11H12O3S |
| Exact Mass | 224.050715 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 12nvtYet5cJ |
|---|---|
| Name | 3-(Benzoylthio)-2-methylpropanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 224.050715417 u |
| Formula | C11H12O3S |
| InChI | InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13) |
| InChIKey | BCAYPPFBOJCRPN-UHFFFAOYSA-N |
| Molecular Weight | 224.274 g/mol |
| SMILES | C1=CC(C(SCC(C)C(O)=O)=O)=CC=C1 |