CID 160722

3808-93-3

Structural Information

Molecular Formula

C₁₃H₉ClO₂

SMILES

C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)Cl

InChI

InChI=1S/C13H9ClO2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h1-8H,(H,15,16)

InChIKey

AOTYKBXXCYCXRZ-UHFFFAOYSA-N

Compound name

4-(2-chlorophenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 202
Patents: 232.02911 Da
Monoisotopic Mass: 4.0
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]+	233.036386	146.5
[M+Na]+	255.018328	155.8
[M-H]-	231.021834	152.3
[M+NH4]+	250.062933	164.6
[M+K]+	270.992268	150.4
[M+H-H2O]+	215.026370	140.8
[M+HCOO]-	277.027311	164.9
[M+CH3COO]-	291.042961	186.6
[M+Na-2H]-	253.003776	151.6
[M]+	232.02856142	148.0
[M]-	232.02965858	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe