| SpectraBase Compound ID | DuHfZyIqi4u |
|---|---|
| InChI | InChI=1S/C14H19NO3S/c1-11(16)15-13(14(17)18-2)10-19-9-8-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,15,16) |
| InChIKey | XSFKRFRSPREPSG-UHFFFAOYSA-N |
| Mol Weight | 281.37 g/mol |
| Molecular Formula | C14H19NO3S |
| Exact Mass | 281.108565 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5LC60gZeRFJ |
|---|---|
| Name | S-Phenethyl-N-acetylcysteine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 281.108564647 u |
| Formula | C14H19NO3S |
| InChI | InChI=1S/C14H19NO3S/c1-11(16)15-13(14(17)18-2)10-19-9-8-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,15,16) |
| InChIKey | XSFKRFRSPREPSG-UHFFFAOYSA-N |
| SMILES | C(SCC(NC(C)=O)C(=O)OC)CC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.98254 |