| SpectraBase Compound ID | 4vK7rXqNSXO |
|---|---|
| InChI | InChI=1S/C9H14OS/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3 |
| InChIKey | VFWFDSBOGMJTHS-UHFFFAOYSA-N |
| Mol Weight | 170.27 g/mol |
| Molecular Formula | C9H14OS |
| Exact Mass | 170.076536 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3wgqub62iTr |
|---|---|
| Name | Mercapto - isophorone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 170.076536244 u |
| Formula | C9H14OS |
| InChI | InChI=1S/C9H14OS/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3 |
| InChIKey | VFWFDSBOGMJTHS-UHFFFAOYSA-N |
| Molecular Weight | 170.270 g/mol |
| SMILES | C1(=C(CC(CC1=O)(C)C)C)S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.901404 |