SpectraBase Spectrum ID |
8TapSD0orwz |
Name |
Phthalic acid, 3,5-dinitrobenzyl propyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
388.090665475 u |
Formula |
C18H16N2O8 |
InChI |
InChI=1S/C18H16N2O8/c1-2-7-27-17(21)15-5-3-4-6-16(15)18(22)28-11-12-8-13(19(23)24)10-14(9-12)20(25)26/h3-6,8-10H,2,7,11H2,1H3 |
InChIKey |
BDOZAFAQBITJKJ-UHFFFAOYSA-N |
Molecular Weight |
388.332 g/mol |
SMILES |
C1=CC(=C(C=C1)C(=O)OCC=1C=C(C=C(N(=O)=O)C1)N(=O)=O)C(=O)OCCC |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.871784 |