| SpectraBase Spectrum ID |
3yVhQMJ1YjY |
| Name |
Benzenepropanal, 2-nitro-.alpha.-(4-nitrophenyl)-.beta.-oxo- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
314.053886044 u |
| Formula |
C15H10N2O6 |
| InChI |
InChI=1S/C15H10N2O6/c18-9-13(10-5-7-11(8-6-10)16(20)21)15(19)12-3-1-2-4-14(12)17(22)23/h1-9,13H |
| InChIKey |
QUROLTKVXRCQMH-UHFFFAOYSA-N |
| Molecular Weight |
314.253 g/mol |
| SMILES |
C=1(N(=O)=O)C(C(C(C2=CC=C(N(=O)=O)C=C2)C=O)=O)=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.923658 |
