| SpectraBase Spectrum ID |
Jw5Av2aJ1QC |
| Name |
1H-3-Benzazepine-2-carboxylic acid, 2,3,4,5-tetrahydro-8-methoxy-4-oxo-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
249.100107963 u |
| Formula |
C13H15NO4 |
| InChI |
InChI=1S/C13H15NO4/c1-17-10-4-3-8-7-12(15)14-11(13(16)18-2)6-9(8)5-10/h3-5,11H,6-7H2,1-2H3,(H,14,15) |
| InChIKey |
QWXGDSIAAZSFDS-UHFFFAOYSA-N |
| Molecular Weight |
249.266 g/mol |
| SMILES |
C(OC)(=O)C1CC2=C(C=CC(=C2)OC)CC(N1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.90993 |
