| SpectraBase Spectrum ID |
JC0NcLx1Lw0 |
| Name |
(2S,3S)-2-Benzoyl-2-(4-chloro-phenyl)-3-morpholin-4-yl-oxetane-3-carbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
382.108420177 u |
| Formula |
C21H19ClN2O3 |
| InChI |
InChI=1S/C21H19ClN2O3/c22-18-8-6-17(7-9-18)21(19(25)16-4-2-1-3-5-16)20(14-23,15-27-21)24-10-12-26-13-11-24/h1-9H,10-13,15H2/t20-,21+/m0/s1 |
| InChIKey |
BSEADSRAEAGDJN-LEWJYISDSA-N |
| Molecular Weight |
382.847 g/mol |
| SMILES |
[C@@]1([C@](N2CCOCC2)(C#N)CO1)(C(=O)C1=CC=CC=C1)C=1C=CC(=CC1)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.938362 |
