CID 3143277

3,5-dinitroanthranilic acid

Structural Information

Molecular Formula
C7H5N3O6
SMILES
C1=C(C=C(C(=C1C(=O)O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,8H2,(H,11,12)
InChIKey
RLIOZFXFZKCBIG-UHFFFAOYSA-N
Compound name
2-amino-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

227.01784 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.025116 140.8
[M+Na]+ 250.007058 147.1
[M-H]- 226.010564 143.3
[M+NH4]+ 245.051663 155.3
[M+K]+ 265.980998 137.7
[M+H-H2O]+ 210.015100 143.6
[M+HCOO]- 272.016041 165.7
[M+CH3COO]- 286.031691 177.5
[M+Na-2H]- 247.992506 148.1
[M]+ 227.01729142 136.1
[M]- 227.01838858 136.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe