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]+ 267.10158 161.2
[M+Na]+ 289.08352 165.9
[M-H]- 265.08702 165.9
[M+NH4]+ 284.12812 175.9
[M+K]+ 305.05746 161.9
[M+H-H2O]+ 249.09156 153.6
[M+HCOO]- 311.09250 181.3
[M+CH3COO]- 325.10815 194.1
[M+Na-2H]- 287.06897 163.5
[M]+ 266.09375 159.6
[M]- 266.09485 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.