CID 2762524

4-amino-2,6-dinitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

227.01784 Da
Monoisotopic Mass

0.4
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

No patent data available for this compound.