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

213
Patents

212.08372 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.090996 145.6
[M+Na]+ 235.072938 152.7
[M-H]- 211.076444 151.1
[M+NH4]+ 230.117543 163.3
[M+K]+ 251.046878 148.9
[M+H-H2O]+ 195.080980 138.8
[M+HCOO]- 257.081921 168.2
[M+CH3COO]- 271.097571 184.7
[M+Na-2H]- 233.058386 151.4
[M]+ 212.08317142 144.8
[M]- 212.08426858 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