CID 15496267

401573-78-2

Structural Information

Molecular Formula

C₁₄H₁₂O₂

SMILES

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

InChI

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

InChIKey

LDKRQIDXIOXWKR-UHFFFAOYSA-N

Compound name

4-methyl-3-phenylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 212.08372 Da
Monoisotopic Mass: 3.4
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	145.0
[M+Na]+	235.07294	153.1
[M-H]-	211.07644	151.0
[M+NH4]+	230.11754	163.1
[M+K]+	251.04688	149.4
[M+H-H2O]+	195.08098	138.4
[M+HCOO]-	257.08192	167.6
[M+CH3COO]-	271.09757	185.8
[M+Na-2H]-	233.05839	150.1
[M]+	212.08317	144.6
[M]-	212.08427	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe