| SpectraBase Spectrum ID |
I3mVGSu4ENJ |
| Name |
N-{(2Z)-3-(1,3-Benzodioxol-5-yl)-2-[(2-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/c21-14-4-2-1-3-13(14)19(26)23-15(20(27)22-8-7-18(24)25)9-12-5-6-16-17(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 |
OVEOILRWGLHNHI-DHDCSXOGSA-N |
| Molecular Weight |
461.268 g/mol |
| SMILES |
N(\C(C(=O)NCCC(=O)O)=C/C1=CC=2OCOC2C=C1)C(C1=C(Br)C=CC=C1)=O |
![N-{(2Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]-2-propenoyl}-beta-alanine](/api/spectrum/I3mVGSu4ENJ/structure.png?h=300&w=458 "N-{(2Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]-2-propenoyl}-beta-alanine")
