CID 33123

2-bromo-3-chlorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

184
Patents

233.90833 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.915606 134.6
[M+Na]+ 256.897548 148.3
[M-H]- 232.901054 140.3
[M+NH4]+ 251.942153 156.6
[M+K]+ 272.871488 135.7
[M+H-H2O]+ 216.905590 136.5
[M+HCOO]- 278.906531 151.2
[M+CH3COO]- 292.922181 183.3
[M+Na-2H]- 254.882996 141.6
[M]+ 233.90778142 154.6
[M]- 233.90887858 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

literature stripe

Patent stripe

patents stripe