| SpectraBase Compound ID | 3GiENUF0WsJ |
|---|---|
| InChI | InChI=1S/C21H27NO2S/c1-6-16-12-19(24-4)17(13-20(16)25-5)11-15(3)22-21(23)18-10-8-7-9-14(18)2/h7-10,12-13,15H,6,11H2,1-5H3,(H,22,23) |
| InChIKey | RVVCMUPQHOVPCP-UHFFFAOYSA-N |
| Mol Weight | 357.51 g/mol |
| Molecular Formula | C21H27NO2S |
| Exact Mass | 357.17625 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8OELA0aJ7sL |
|---|---|
| Name | 5-Toet 2-toluoyl |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 357.176250285 u |
| Formula | C21H27NO2S |
| InChI | InChI=1S/C21H27NO2S/c1-6-16-12-19(24-4)17(13-20(16)25-5)11-15(3)22-21(23)18-10-8-7-9-14(18)2/h7-10,12-13,15H,6,11H2,1-5H3,(H,22,23) |
| InChIKey | RVVCMUPQHOVPCP-UHFFFAOYSA-N |
| Molecular Weight | 357.512 g/mol |
| SMILES | C=1(C(=CC(=C(C1)SC)CC)OC)CC(NC(C=1C(=CC=CC1)C)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.816288 |