| SpectraBase Compound ID | 5GM3hjWGDFn |
|---|---|
| InChI | InChI=1S/C13H18OS/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h4,6-7,9-10H,2-3,5,8,11H2,1H3 |
| InChIKey | VAPFICSUVMMEJE-UHFFFAOYSA-N |
| Mol Weight | 222.35 g/mol |
| Molecular Formula | C13H18OS |
| Exact Mass | 222.107836 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5Xszq9BXxX0 |
|---|---|
| Name | 2-Heptanone, 1-(phenylthio)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.107836373 u |
| Formula | C13H18OS |
| InChI | InChI=1S/C13H18OS/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h4,6-7,9-10H,2-3,5,8,11H2,1H3 |
| InChIKey | VAPFICSUVMMEJE-UHFFFAOYSA-N |
| Molecular Weight | 222.346 g/mol |
| SMILES | C(SC=1C=CC=CC1)C(=O)CCCCC |