| SpectraBase Spectrum ID |
7ZwwMZvhDjC |
| Name |
(1R,2R)-2-(2-Methylphenyl)sulfanyl-N-(phenylmethyl)cyclohexan-1-amine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
311.170770983 u |
| Formula |
C20H25NS |
| InChI |
InChI=1S/C20H25NS/c1-16-9-5-7-13-19(16)22-20-14-8-6-12-18(20)21-15-17-10-3-2-4-11-17/h2-5,7,9-11,13,18,20-21H,6,8,12,14-15H2,1H3/t18-,20-/m1/s1 |
| InChIKey |
KVRBMQMCVDBHGR-UYAOXDASSA-N |
| SMILES |
C1(S[C@]2([C@](NCC=3C=CC=CC3)(CCCC2)[H])[H])=C(C)C=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.919589 |
