| SpectraBase Spectrum ID |
9hOVg5VIVW0 |
| Name |
Benzenepropanoic acid, 2-chloro-5-(1,3,4,5,6,7-hexahydro-1,3-dioxo-2H-isoindol-2-yl)-alpha-methyl-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
361.108085824 u |
| Formula |
C19H20ClNO4 |
| InChI |
InChI=1S/C19H20ClNO4/c1-11(19(24)25-2)9-12-10-13(7-8-16(12)20)21-17(22)14-5-3-4-6-15(14)18(21)23/h7-8,10-11H,3-6,9H2,1-2H3 |
| InChIKey |
DTAYQGCXSHKTED-UHFFFAOYSA-N |
| Molecular Weight |
361.825 g/mol |
| SMILES |
C1(N(C(C=2CCCCC12)=O)C1=CC=C(C(=C1)CC(C(OC)=O)C)Cl)=O |
| Spectrum/Structure Validation Score (Raman) |
0.787133 |
