| SpectraBase Compound ID | DwFCtRg9BJc |
|---|---|
| InChI | InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) |
| InChIKey | GMBZSYUPMWCDGK-UHFFFAOYSA-N |
| Mol Weight | 212.22 g/mol |
| Molecular Formula | C9H8O4S |
| Exact Mass | 212.01433 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BZ4fupoU36Q |
|---|---|
| Name | 2-(Carboxymethylthio)benzoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 212.014329908 u |
| Formula | C9H8O4S |
| InChI | InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) |
| InChIKey | GMBZSYUPMWCDGK-UHFFFAOYSA-N |
| Molecular Weight | 212.219 g/mol |
| SMILES | OC(CSC=1C(C(O)=O)=CC=CC1)=O |