CID 18457795

3-bromo-5-chloro-4-methylbenzoic acid

Structural Information

Molecular Formula

C₈H₆BrClO₂

SMILES

CC1=C(C=C(C=C1Br)C(=O)O)Cl

InChI

InChI=1S/C8H6BrClO2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)

InChIKey

IGKXPPYXTSPIPT-UHFFFAOYSA-N

Compound name

3-bromo-5-chloro-4-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 247.92397 Da
Monoisotopic Mass: 3.1
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]+	248.93125	139.8
[M+Na]+	270.91319	144.5
[M+NH4]+	265.95779	144.7
[M+K]+	286.88713	144.5
[M-H]-	246.91669	139.9
[M+Na-2H]-	268.89864	143.1
[M]+	247.92342	139.6
[M]-	247.92452	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe