CID 6318

4-chlorobenzoic acid

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)O)Cl

InChI

InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

InChIKey

XRHGYUZYPHTUJZ-UHFFFAOYSA-N

Compound name

4-chlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 245
References: 24298
Patents: 155.9978 Da
Monoisotopic Mass: 2.7
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]+	157.005076	125.2
[M+Na]+	178.987018	134.9
[M-H]-	154.990524	128.1
[M+NH4]+	174.031623	146.6
[M+K]+	194.960958	131.5
[M+H-H2O]+	138.995060	121.4
[M+HCOO]-	200.996001	144.2
[M+CH3COO]-	215.011651	171.6
[M+Na-2H]-	176.972466	131.8
[M]+	155.99725142	126.5
[M]-	155.99834858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe