CID 6521220

3-benzoyl-2-benzylidenepropionic acid

Structural Information

Molecular Formula
C17H14O3
SMILES
C1=CC=C(C=C1)/C=C(/CC(=O)C2=CC=CC=C2)\C(=O)O
InChI
InChI=1S/C17H14O3/c18-16(14-9-5-2-6-10-14)12-15(17(19)20)11-13-7-3-1-4-8-13/h1-11H,12H2,(H,19,20)/b15-11-
InChIKey
LFYGPJPULMXIEY-PTNGSMBKSA-N
Compound name
(2Z)-2-benzylidene-4-oxo-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.101576 161.2
[M+Na]+ 289.083518 165.9
[M-H]- 265.087024 165.9
[M+NH4]+ 284.128123 175.9
[M+K]+ 305.057458 161.9
[M+H-H2O]+ 249.091560 153.6
[M+HCOO]- 311.092501 181.3
[M+CH3COO]- 325.108151 194.1
[M+Na-2H]- 287.068966 163.5
[M]+ 266.09375142 159.6
[M]- 266.09484858 159.6
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

No patent data available for this compound.