CID 44150464

71501-51-4

Structural Information

Molecular Formula

C₁₄H₁₁ClO₂

SMILES

CC1=C(C=C(C=C1)C2=CC=CC=C2C(=O)O)Cl

InChI

InChI=1S/C14H11ClO2/c1-9-6-7-10(8-13(9)15)11-4-2-3-5-12(11)14(16)17/h2-8H,1H3,(H,16,17)

InChIKey

DZPMRDTXTPOSDG-UHFFFAOYSA-N

Compound name

2-(3-chloro-4-methylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 246.04475 Da
Monoisotopic Mass: 3.9
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]+	247.052026	150.6
[M+Na]+	269.033968	160.4
[M-H]-	245.037474	156.7
[M+NH4]+	264.078573	168.4
[M+K]+	285.007908	154.9
[M+H-H2O]+	229.042010	144.9
[M+HCOO]-	291.042951	168.6
[M+CH3COO]-	305.058601	190.8
[M+Na-2H]-	267.019416	154.5
[M]+	246.04420142	152.8
[M]-	246.04529858	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe