CID 96497

2,4-dichloro-3,5-dinitrobenzoic acid

Structural Information

Molecular Formula
C7H2Cl2N2O6
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])Cl)C(=O)O
InChI
InChI=1S/C7H2Cl2N2O6/c8-4-2(7(12)13)1-3(10(14)15)5(9)6(4)11(16)17/h1H,(H,12,13)
InChIKey
OCJYCLPVZHBZRL-UHFFFAOYSA-N
Compound name
2,4-dichloro-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

279.929 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.93628 152.4
[M+Na]+ 302.91822 160.1
[M-H]- 278.92172 154.2
[M+NH4]+ 297.96282 166.6
[M+K]+ 318.89216 149.1
[M+H-H2O]+ 262.92626 158.3
[M+HCOO]- 324.92720 167.5
[M+CH3COO]- 338.94285 183.2
[M+Na-2H]- 300.90367 157.7
[M]+ 279.92845 153.1
[M]- 279.92955 153.1
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

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