| SpectraBase Spectrum ID |
EXC1IrcNWty |
| Name |
1,2,3,4,4A,6,7,8,9,9A-Decahydro-6-(p-methoxybenzylidene)-3-nitro-5H-benzocyclohepten-5-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
323.115758027 u |
| Formula |
C19H17NO4 |
| InChI |
InChI=1S/C19H17NO4/c1-24-17-9-5-13(6-10-17)11-15-4-2-3-14-7-8-16(20(22)23)12-18(14)19(15)21/h5-12H,2-4H2,1H3 |
| InChIKey |
KKWJZWZDULVPKE-UHFFFAOYSA-N |
| SMILES |
N(=O)(=O)C=1C=C2C(C(CCCC2=CC1)=CC=1C=CC(=CC1)OC)=O |
| Spectrum/Structure Validation Score (Raman) |
0.919475 |
