| SpectraBase Compound ID | 1VySCpuwbGA |
|---|---|
| InChI | InChI=1S/C9H12O3S/c1-7(10)3-4-8(11)5-6-9(12)13-2/h5-6H,3-4H2,1-2H3/b6-5- |
| InChIKey | LNPWNVUWJRRBPD-WAYWQWQTSA-N |
| Mol Weight | 200.25 g/mol |
| Molecular Formula | C9H12O3S |
| Exact Mass | 200.050715 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9XrWMMU987Z |
|---|---|
| Name | Methyl (Z)-4,7-dioxo-2-octenethioate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 200.050715417 u |
| Formula | C9H12O3S |
| InChI | InChI=1S/C9H12O3S/c1-7(10)3-4-8(11)5-6-9(12)13-2/h5-6H,3-4H2,1-2H3/b6-5- |
| InChIKey | LNPWNVUWJRRBPD-WAYWQWQTSA-N |
| Molecular Weight | 200.252 g/mol |
| SMILES | C(\C=C/C(=O)CCC(=O)C)(=O)SC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.987693 |