| SpectraBase Spectrum ID |
DU3wAOG7DQV |
| Name |
N-{(2E)-3-(1,3-Benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]-2-propenoyl}-beta-alanine |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
460.026999269 u |
| Formula |
C20H17BrN2O6 |
| InChI |
InChI=1S/C20H17BrN2O6/c21-14-4-2-13(3-5-14)19(26)23-15(20(27)22-8-7-18(24)25)9-12-1-6-16-17(10-12)29-11-28-16/h1-6,9-10H,7-8,11H2,(H,22,27)(H,23,26)(H,24,25)/b15-9+ |
| InChIKey |
HTYYOOHBTVRZKK-OQLLNIDSSA-N |
| Molecular Weight |
461.268 g/mol |
| SMILES |
N(\C(C(=O)NCCC(=O)O)=C\C1=CC=2OCOC2C=C1)C(C1=CC=C(C=C1)Br)=O |
![N-{(2E)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]-2-propenoyl}-beta-alanine](/api/spectrum/DU3wAOG7DQV/structure.png?h=300&w=458 "N-{(2E)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]-2-propenoyl}-beta-alanine")
