| SpectraBase Compound ID | 8BBPYPQUDtn |
|---|---|
| InChI | InChI=1S/C20H25NO2S/c1-17-10-12-19(13-11-17)24(22,23)20-9-5-6-14-21(16-20)15-18-7-3-2-4-8-18/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3 |
| InChIKey | NVSPVBKDPUMULU-UHFFFAOYSA-N |
| Mol Weight | 343.49 g/mol |
| Molecular Formula | C20H25NO2S |
| Exact Mass | 343.1606 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LpVvfJg2A2M |
|---|---|
| Name | 1-Benzyl-3-tosylazepane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 343.160600221 u |
| Formula | C20H25NO2S |
| InChI | InChI=1S/C20H25NO2S/c1-17-10-12-19(13-11-17)24(22,23)20-9-5-6-14-21(16-20)15-18-7-3-2-4-8-18/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3 |
| InChIKey | NVSPVBKDPUMULU-UHFFFAOYSA-N |
| Molecular Weight | 343.485 g/mol |
| SMILES | C1(S(C2=CC=C(C=C2)C)(=O)=O)CN(CC=2C=CC=CC2)CCCC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.883899 |