| SpectraBase Compound ID | ATgfy7qvGxA |
|---|---|
| InChI | InChI=1S/C11H12O2S/c12-8-4-5-10(13)9-14-11-6-2-1-3-7-11/h1-3,6-8H,4-5,9H2 |
| InChIKey | ZDTAHUJMNHOIOW-UHFFFAOYSA-N |
| Mol Weight | 208.27 g/mol |
| Molecular Formula | C11H12O2S |
| Exact Mass | 208.055801 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 73RVVSRMZf9 |
|---|---|
| Name | 4-oxo-5-(Phenylthio)pentanal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 208.055800798 u |
| Formula | C11H12O2S |
| InChI | InChI=1S/C11H12O2S/c12-8-4-5-10(13)9-14-11-6-2-1-3-7-11/h1-3,6-8H,4-5,9H2 |
| InChIKey | ZDTAHUJMNHOIOW-UHFFFAOYSA-N |
| Molecular Weight | 208.275 g/mol |
| SMILES | C(SC1=CC=CC=C1)C(=O)CCC=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.950617 |