| SpectraBase Spectrum ID |
2Ux4D1ZRW3M |
| Name |
6-(4-Fluorophenyl)-7-methyl-2-(methylsulfanyl)-4,5-dihydro-3H-azepine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
249.098748856 u |
| Formula |
C14H16FNS |
| InChI |
InChI=1S/C14H16FNS/c1-10-4-3-5-13(14(16-10)17-2)11-6-8-12(15)9-7-11/h4,6-9,13H,3,5H2,1-2H3 |
| InChIKey |
YPGQZSLOXFZAFU-UHFFFAOYSA-N |
| Molecular Weight |
249.347 g/mol |
| SMILES |
C1(=NC(=CCCC1C1=CC=C(C=C1)F)C)SC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.933734 |
