CID 24835772

4-(4'-fluoro(1,1'-biphenyl)-4-yl)-2-methyl-4-oxobutanoic acid

Structural Information

Molecular Formula
C17H15FO3
SMILES
CC(CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C17H15FO3/c1-11(17(20)21)10-16(19)14-4-2-12(3-5-14)13-6-8-15(18)9-7-13/h2-9,11H,10H2,1H3,(H,20,21)
InChIKey
NOZRJRKRYZIYSD-UHFFFAOYSA-N
Compound name
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

286.10052 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10780 163.8
[M+Na]+ 309.08974 170.1
[M-H]- 285.09324 167.8
[M+NH4]+ 304.13434 178.3
[M+K]+ 325.06368 166.3
[M+H-H2O]+ 269.09778 155.6
[M+HCOO]- 331.09872 182.6
[M+CH3COO]- 345.11437 200.6
[M+Na-2H]- 307.07519 164.2
[M]+ 286.09997 162.8
[M]- 286.10107 162.8
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