CID 70552

4-hydroxy-3,5-dinitrobenzoic acid

Structural Information

Molecular Formula
C7H4N2O7
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C7H4N2O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)
InChIKey
GBSWIDSKAJFWMF-UHFFFAOYSA-N
Compound name
4-hydroxy-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

148
Patents

228.00185 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.00913 140.5
[M+Na]+ 250.99107 147.1
[M-H]- 226.99457 142.3
[M+NH4]+ 246.03567 154.9
[M+K]+ 266.96501 137.8
[M+H-H2O]+ 210.99911 143.8
[M+HCOO]- 273.00005 163.8
[M+CH3COO]- 287.01570 172.9
[M+Na-2H]- 248.97652 148.2
[M]+ 228.00130 137.2
[M]- 228.00240 137.2
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