| SpectraBase Spectrum ID |
KR4tuqaNG50 |
| Name |
Phthalic acid, 3,5-dinitro-4-methylbenzyl ethyl 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/c1-3-27-17(21)13-6-4-5-7-14(13)18(22)28-10-12-8-15(19(23)24)11(2)16(9-12)20(25)26/h4-9H,3,10H2,1-2H3 |
| InChIKey |
UMCIBIMLRJDHCU-UHFFFAOYSA-N |
| Molecular Weight |
388.332 g/mol |
| SMILES |
C1=CC(=C(C=C1)C(OCC)=O)C(OCC1=CC(=C(C(=C1)N(=O)=O)C)N(=O)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.972337 |
