CID 2773978

147404-69-1

Structural Information

Molecular Formula

C₁₄H₁₂O₂

SMILES

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

InChI

InChI=1S/C14H12O2/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)14(15)16/h2-9H,1H3,(H,15,16)

InChIKey

APYJGQZXCGXMGB-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 128
Patents: 212.08372 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]+	213.09100	146.4
[M+Na]+	235.07294	161.4
[M+NH4]+	230.11754	155.2
[M+K]+	251.04688	154.1
[M-H]-	211.07644	150.7
[M+Na-2H]-	233.05839	155.8
[M]+	212.08317	149.9
[M]-	212.08427	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe