| SpectraBase Spectrum ID |
FoGkUUQJal2 |
| Name |
Dimethyl 4-acetyl-3-methyl-9-nitro-2-benzoxepine-1,1(3H)-dicarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
363.095416503 u |
| Formula |
C17H17NO8 |
| InChI |
InChI=1S/C17H17NO8/c1-9(19)12-8-11-6-5-7-13(18(22)23)14(11)17(15(20)24-3,16(21)25-4)26-10(12)2/h5-8,10H,1-4H3 |
| InChIKey |
GJHLNJQNWDDXGF-UHFFFAOYSA-N |
| Molecular Weight |
363.322 g/mol |
| SMILES |
C1(OC(C=2C(=CC=CC2C=C1C(=O)C)[N+](=O)[O-])(C(=O)OC)C(OC)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.894291 |
