CID 10709

3,4-dinitrobenzoic acid

Structural Information

Molecular Formula
C7H4N2O6
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)
InChIKey
OMVRRHJJQILIJX-UHFFFAOYSA-N
Compound name
3,4-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

511
Patents

212.00694 Da
Monoisotopic Mass

1.1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.