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

28
Patents

227.01784 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.02512 140.8
[M+Na]+ 250.00706 147.1
[M-H]- 226.01056 143.3
[M+NH4]+ 245.05166 155.3
[M+K]+ 265.98100 137.7
[M+H-H2O]+ 210.01510 143.6
[M+HCOO]- 272.01604 165.7
[M+CH3COO]- 286.03169 177.5
[M+Na-2H]- 247.99251 148.1
[M]+ 227.01729 136.1
[M]- 227.01839 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