CID 7433

3,5-dinitrobenzoic acid

Structural Information

Molecular Formula
C7H4N2O6
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChIKey
VYWYYJYRVSBHJQ-UHFFFAOYSA-N
Compound name
3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

101
References

5483
Patents

212.00694 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.01422 139.1
[M+Na]+ 234.99616 145.5
[M-H]- 210.99966 141.9
[M+NH4]+ 230.04076 154.6
[M+K]+ 250.97010 136.5
[M+H-H2O]+ 195.00420 142.2
[M+HCOO]- 257.00514 163.7
[M+CH3COO]- 271.02079 172.4
[M+Na-2H]- 232.98161 147.3
[M]+ 212.00639 135.9
[M]- 212.00749 135.9
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