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

193
Patents

212.08372 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09100 145.6
[M+Na]+ 235.07294 152.7
[M-H]- 211.07644 151.1
[M+NH4]+ 230.11754 163.3
[M+K]+ 251.04688 148.9
[M+H-H2O]+ 195.08098 138.8
[M+HCOO]- 257.08192 168.2
[M+CH3COO]- 271.09757 184.7
[M+Na-2H]- 233.05839 151.4
[M]+ 212.08317 144.8
[M]- 212.08427 144.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe