CID 33128

3-bromo-5-chlorobenzoic acid

Structural Information

Molecular Formula
C7H4BrClO2
SMILES
C1=C(C=C(C=C1Cl)Br)C(=O)O
InChI
InChI=1S/C7H4BrClO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey
PBRRUJWXRUGGAW-UHFFFAOYSA-N
Compound name
3-bromo-5-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

182
Patents

233.90833 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.91561 134.6
[M+Na]+ 256.89755 148.3
[M-H]- 232.90105 140.3
[M+NH4]+ 251.94215 156.6
[M+K]+ 272.87149 135.7
[M+H-H2O]+ 216.90559 136.5
[M+HCOO]- 278.90653 151.2
[M+CH3COO]- 292.92218 183.3
[M+Na-2H]- 254.88300 141.6
[M]+ 233.90778 154.6
[M]- 233.90888 154.6
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