CID 79440920

2-(4-chlorophenyl)-4,4,4-trifluorobutanoic acid

Structural Information

Molecular Formula
C10H8ClF3O2
SMILES
C1=CC(=CC=C1C(CC(F)(F)F)C(=O)O)Cl
InChI
InChI=1S/C10H8ClF3O2/c11-7-3-1-6(2-4-7)8(9(15)16)5-10(12,13)14/h1-4,8H,5H2,(H,15,16)
InChIKey
KBJFHBNOYKJZDB-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-4,4,4-trifluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.0165 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02378 151.8
[M+Na]+ 275.00572 160.4
[M+NH4]+ 270.05032 156.8
[M+K]+ 290.97966 156.1
[M-H]- 251.00922 147.6
[M+Na-2H]- 272.99117 154.9
[M]+ 252.01595 151.7
[M]- 252.01705 151.7
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.