| SpectraBase Compound ID | Cz77qm12MZC |
|---|---|
| InChI | InChI=1S/C13H16OS/c1-2-3-4-8-11-13(14)15-12-9-6-5-7-10-12/h5-11H,2-4H2,1H3/b11-8+ |
| InChIKey | PFGQMSAONZCWCO-DHZHZOJOSA-N |
| Mol Weight | 220.33 g/mol |
| Molecular Formula | C13H16OS |
| Exact Mass | 220.092186 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 68ki3B6AKfT |
|---|---|
| Name | (E)-2-Heptenethioic acid S-phenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 220.092186308 u |
| Formula | C13H16OS |
| InChI | InChI=1S/C13H16OS/c1-2-3-4-8-11-13(14)15-12-9-6-5-7-10-12/h5-11H,2-4H2,1H3/b11-8+ |
| InChIKey | PFGQMSAONZCWCO-DHZHZOJOSA-N |
| Molecular Weight | 220.330 g/mol |
| SMILES | C(SC1=CC=CC=C1)(\C=C\CCCC)=O |