| SpectraBase Spectrum ID |
BX8kJYwc8Fx |
| Name |
1-Isomethadone HC l inkbr |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
345.185942225 u |
| Formula |
C21H28ClNO |
| InChI |
InChI=1S/C21H27NO.ClH/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H |
| InChIKey |
ZLZWUOKDFLNZFV-UHFFFAOYSA-N |
| Molecular Weight |
345.914 g/mol |
| SMILES |
C(C(C(C1=CC=CC=C1)(C=1C=CC=CC1)C(C)CN(C)C)=O)C.Cl |
| Spectrum/Structure Validation Score (Raman) |
0.963992 |
