| SpectraBase Spectrum ID |
57LPf2Q43Wo |
| Name |
2H-Isoindole-2-butanoic acid, .alpha.-bromo-1,3-dihydro-1,3-dioxo-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
324.994970866 u |
| Formula |
C13H12BrNO4 |
| InChI |
InChI=1S/C13H12BrNO4/c1-19-13(18)10(14)6-7-15-11(16)8-4-2-3-5-9(8)12(15)17/h2-5,10H,6-7H2,1H3 |
| InChIKey |
CZODFRDZBXWPBA-UHFFFAOYSA-N |
| Molecular Weight |
326.146 g/mol |
| SMILES |
C1=C2C(=CC=C1)C(=O)N(C2=O)CCC(C(OC)=O)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.958884 |
