| SpectraBase Compound ID | 4rmjhtOcoKf |
|---|---|
| InChI | InChI=1S/C12H12O4S/c1-15-11(13)8-10(12(14)16-2)17-9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8- |
| InChIKey | PGZIZNVJOBVEDX-NTMALXAHSA-N |
| Mol Weight | 252.28 g/mol |
| Molecular Formula | C12H12O4S |
| Exact Mass | 252.04563 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 66GYvOmRtXW |
|---|---|
| Name | 2-Butenedioic acid, 2-(phenylthio)-, dimethyl ester, (Z)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 252.045630036 u |
| Formula | C12H12O4S |
| InChI | InChI=1S/C12H12O4S/c1-15-11(13)8-10(12(14)16-2)17-9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8- |
| InChIKey | PGZIZNVJOBVEDX-NTMALXAHSA-N |
| Molecular Weight | 252.284 g/mol |
| SMILES | C(\C=C\(C(=O)OC)SC=1C=CC=CC1)(=O)OC |