| SpectraBase Spectrum ID |
HtxV5D6cYFk |
| Name |
4-Isopropylbenzyl 3,5-dinitrobenzoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
344.100836237 u |
| Formula |
C17H16N2O6 |
| InChI |
InChI=1S/C17H16N2O6/c1-11(2)13-5-3-12(4-6-13)10-25-17(20)14-7-15(18(21)22)9-16(8-14)19(23)24/h3-9,11H,10H2,1-2H3 |
| InChIKey |
ZYZMORLKVZPEMC-UHFFFAOYSA-N |
| Molecular Weight |
344.323 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(C)C)COC(C1=CC(=CC(=C1)N(=O)=O)N(=O)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.838689 |
