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4-(Carboxymethyl-amino)-3,5-dinitro-benzoic acid

View entire compound with spectra: 1 FTIR

4-(Carboxymethyl-amino)-3,5-dinitro-benzoic acid
SpectraBase Compound ID HqxJY9JhdSR
InChI InChI=1S/C9H7N3O8/c13-7(14)3-10-8-5(11(17)18)1-4(9(15)16)2-6(8)12(19)20/h1-2,10H,3H2,(H,13,14)(H,15,16)
InChIKey YXLLKDIVMDHXCW-UHFFFAOYSA-N
Mol Weight 285.17 g/mol
Molecular Formula C9H7N3O8
Exact Mass 285.023314 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3EebKX42k4y
Name 4-(Carboxymethyl-amino)-3,5-dinitro-benzoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 285.023314189 u
Formula C9H7N3O8
InChI InChI=1S/C9H7N3O8/c13-7(14)3-10-8-5(11(17)18)1-4(9(15)16)2-6(8)12(19)20/h1-2,10H,3H2,(H,13,14)(H,15,16)
InChIKey YXLLKDIVMDHXCW-UHFFFAOYSA-N
SMILES C1=C(C=C(C(=C1N(=O)=O)NCC(O)=O)N(=O)=O)C(O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.982249