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: 173
Patents: 233.90833 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	234.91561	135.7
[M+Na]+	256.89755	140.3
[M+NH4]+	251.94215	140.9
[M+K]+	272.87149	140.4
[M-H]-	232.90105	135.9
[M+Na-2H]-	254.88300	139.5
[M]+	233.90778	135.5
[M]-	233.90888	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe