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
2
Annotation Hits

7
References

412
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 144.5
[M+Na]+ 234.99616 151.5
[M+NH4]+ 230.04076 153.8
[M+K]+ 250.97010 161.7
[M-H]- 210.99966 140.4
[M+Na-2H]- 232.98161 146.2
[M]+ 212.00639 146.6
[M]- 212.00749 146.6
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

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