| SpectraBase Spectrum ID |
7Xu7RST7EDc |
| Name |
1H-1,3-Diazepine-5-carboxylic acid, 7-(2,5-dioxo-1-pyrrolidinyl)-2,3,6,7-tetrahydro-4-methyl-2-oxo-, ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
295.116820654 u |
| Formula |
C13H17N3O5 |
| InChI |
InChI=1S/C13H17N3O5/c1-3-21-12(19)8-6-9(15-13(20)14-7(8)2)16-10(17)4-5-11(16)18/h9H,3-6H2,1-2H3,(H2,14,15,20) |
| InChIKey |
LBLQFMCQVANSMC-UHFFFAOYSA-N |
| SMILES |
C1(N2C(CCC2=O)=O)NC(NC(=C(C1)C(=O)OCC)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.895666 |
