CID 3649920

3-bromo-5-chloro-2-hydroxybenzoic acid

Structural Information

Molecular Formula
C7H4BrClO3
SMILES
C1=C(C=C(C(=C1C(=O)O)O)Br)Cl
InChI
InChI=1S/C7H4BrClO3/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,10H,(H,11,12)
InChIKey
XDHJZXVJIHAQIU-UHFFFAOYSA-N
Compound name
3-bromo-5-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

249.90323 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.91051 137.1
[M+Na]+ 272.89245 151.0
[M-H]- 248.89595 141.8
[M+NH4]+ 267.93705 158.0
[M+K]+ 288.86639 138.0
[M+H-H2O]+ 232.90049 139.0
[M+HCOO]- 294.90143 152.4
[M+CH3COO]- 308.91708 184.0
[M+Na-2H]- 270.87790 142.9
[M]+ 249.90268 157.0
[M]- 249.90378 157.0
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