CID 75485683

4-bromo-5-chloro-2-nitrobenzoic acid

Structural Information

Molecular Formula
C7H3BrClNO4
SMILES
C1=C(C(=CC(=C1Cl)Br)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C7H3BrClNO4/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9/h1-2H,(H,11,12)
InChIKey
HEFRRYXKIYKBJK-UHFFFAOYSA-N
Compound name
4-bromo-5-chloro-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

278.8934 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.90068 145.1
[M+Na]+ 301.88262 157.6
[M-H]- 277.88612 150.7
[M+NH4]+ 296.92722 164.4
[M+K]+ 317.85656 141.7
[M+H-H2O]+ 261.89066 150.4
[M+HCOO]- 323.89160 162.5
[M+CH3COO]- 337.90725 185.3
[M+Na-2H]- 299.86807 151.9
[M]+ 278.89285 164.9
[M]- 278.89395 164.9
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

patents stripe