| SpectraBase Spectrum ID |
EtCv5xu9ZZ8 |
| Name |
3-(5-Benzoxy-2-bromo-4-methoxy-3-methyl-benzyl)-1-methyl-piperazine-2,5-quinone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
446.084120225 u |
| Formula |
C21H23BrN2O4 |
| InChI |
InChI=1S/C21H23BrN2O4/c1-13-19(22)15(9-16-21(26)24(2)11-18(25)23-16)10-17(20(13)27-3)28-12-14-7-5-4-6-8-14/h4-8,10,16H,9,11-12H2,1-3H3,(H,23,25) |
| InChIKey |
ADGKHWHOHFDVKF-UHFFFAOYSA-N |
| Molecular Weight |
447.329 g/mol |
| SMILES |
C1(N(CC(NC1CC=1C(=C(C)C(=C(C1)OCC=1C=CC=CC1)OC)Br)=O)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.862099 |
