CID 19261662

4-oxo-4-(4-trifluoromethylphenyl)butyric acid

Structural Information

Molecular Formula
C11H9F3O3
SMILES
C1=CC(=CC=C1C(=O)CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C11H9F3O3/c12-11(13,14)8-3-1-7(2-4-8)9(15)5-6-10(16)17/h1-4H,5-6H2,(H,16,17)
InChIKey
XBTRBFQQDDYMFC-UHFFFAOYSA-N
Compound name
4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

246.05038 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05766 156.2
[M+Na]+ 269.03960 163.7
[M+NH4]+ 264.08420 160.1
[M+K]+ 285.01354 160.0
[M-H]- 245.04310 151.3
[M+Na-2H]- 267.02505 158.3
[M]+ 246.04983 155.4
[M]- 246.05093 155.4
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