| SpectraBase Spectrum ID |
6gTJCqN8KCB |
| Name |
4'-Bromohexahydrothio-1H-azepine-1-carboxy-o-toluidide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
326.045232794 u |
| Formula |
C14H19BrN2S |
| InChI |
InChI=1S/C14H19BrN2S/c1-11-10-12(15)6-7-13(11)16-14(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,18) |
| InChIKey |
AKFUEFOYPKULKN-UHFFFAOYSA-N |
| Molecular Weight |
327.284 g/mol |
| SMILES |
N(C1=CC=C(C=C1C)Br)C(=S)N1CCCCCC1 |
| Spectrum/Structure Validation Score (Raman) |
0.95 |
