CID 4124553

3-benzylbenzoic acid

Structural Information

Molecular Formula

C₁₄H₁₂O₂

SMILES

C1=CC=C(C=C1)CC2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C14H12O2/c15-14(16)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16)

InChIKey

WHUFYYNKCXXKSU-UHFFFAOYSA-N

Compound name

3-benzylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 181
Patents: 212.08372 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]+	213.09100	146.8
[M+Na]+	235.07294	161.5
[M+NH4]+	230.11754	155.7
[M+K]+	251.04688	153.9
[M-H]-	211.07644	151.1
[M+Na-2H]-	233.05839	156.5
[M]+	212.08317	150.2
[M]-	212.08427	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe