CID 136429

4-benzylbenzoic acid

Structural Information

Molecular Formula
C14H12O2
SMILES
C1=CC=C(C=C1)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H12O2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
InChIKey
FPHVRPCVNPHPBH-UHFFFAOYSA-N
Compound name
4-benzylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1118
Patents

212.08372 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe