| SpectraBase Compound ID | 3nFenoql9EX |
|---|---|
| InChI | InChI=1S/C25H33NO2S/c1-3-24-25(29(27,28)23-17-15-21(2)16-18-23)14-10-5-4-6-11-19-26(24)20-22-12-8-7-9-13-22/h3,7-9,12-13,15-18,24-25H,1,4-6,10-11,14,19-20H2,2H3 |
| InChIKey | TVQMKIRFIRBZKD-UHFFFAOYSA-N |
| Mol Weight | 411.6 g/mol |
| Molecular Formula | C25H33NO2S |
| Exact Mass | 411.2232 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4V05LaLI6vk |
|---|---|
| Name | N-Benzyl-3-(p-toluenesulfonyl)-2-vinylazacyclodecane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 411.223200479 u |
| Formula | C25H33NO2S |
| InChI | InChI=1S/C25H33NO2S/c1-3-24-25(29(27,28)23-17-15-21(2)16-18-23)14-10-5-4-6-11-19-26(24)20-22-12-8-7-9-13-22/h3,7-9,12-13,15-18,24-25H,1,4-6,10-11,14,19-20H2,2H3 |
| InChIKey | TVQMKIRFIRBZKD-UHFFFAOYSA-N |
| Molecular Weight | 411.604 g/mol |
| SMILES | C1(S(C2=CC=C(C=C2)C)(=O)=O)C(N(CC=2C=CC=CC2)CCCCCCC1)C=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.873859 |