| SpectraBase Spectrum ID |
ED5cCHmFROD |
| Name |
3-[(6-Bromo-2-keto-8-methoxy-chromene-3-carbonyl)amino]-3-(3-nitrophenyl)propionic acid ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
518.032478572 u |
| Formula |
C22H19BrN2O8 |
| InChI |
InChI=1S/C22H19BrN2O8/c1-3-32-19(26)11-17(12-5-4-6-15(8-12)25(29)30)24-21(27)16-9-13-7-14(23)10-18(31-2)20(13)33-22(16)28/h4-10,17H,3,11H2,1-2H3,(H,24,27) |
| InChIKey |
FEAAEVWQTXXDMD-UHFFFAOYSA-N |
| Molecular Weight |
519.304 g/mol |
| SMILES |
C=1(C(OC2=C(C1)C=C(C=C2OC)Br)=O)C(NC(CC(=O)OCC)C=1C=C(N(=O)=O)C=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.870874 |
![3-[(6-Bromo-2-keto-8-methoxy-chromene-3-carbonyl)amino]-3-(3-nitrophenyl)propionic acid ethyl ester](/api/spectrum/ED5cCHmFROD/structure.png?h=300&w=458 "3-[(6-Bromo-2-keto-8-methoxy-chromene-3-carbonyl)amino]-3-(3-nitrophenyl)propionic acid ethyl ester")
