CID 64800

2-benzyl-3-phenylpropanoic acid

Structural Information

Molecular Formula
C16H16O2
SMILES
C1=CC=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H16O2/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,17,18)
InChIKey
RBLAOGBEJPHFHW-UHFFFAOYSA-N
Compound name
2-benzyl-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

184
Patents

240.11504 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.12232 156.3
[M+Na]+ 263.10426 169.7
[M+NH4]+ 258.14886 164.6
[M+K]+ 279.07820 162.3
[M-H]- 239.10776 160.2
[M+Na-2H]- 261.08971 165.2
[M]+ 240.11449 159.3
[M]- 240.11559 159.3
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