CID 79441246

2-(3-chlorophenyl)-4,4,4-trifluorobutanoic acid

Structural Information

Molecular Formula
C10H8ClF3O2
SMILES
C1=CC(=CC(=C1)Cl)C(CC(F)(F)F)C(=O)O
InChI
InChI=1S/C10H8ClF3O2/c11-7-3-1-2-6(4-7)8(9(15)16)5-10(12,13)14/h1-4,8H,5H2,(H,15,16)
InChIKey
QBKXGYYEJVVNPE-UHFFFAOYSA-N
Compound name
2-(3-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]+ 253.023776 145.7
[M+Na]+ 275.005718 154.4
[M-H]- 251.009224 144.3
[M+NH4]+ 270.050323 163.0
[M+K]+ 290.979658 149.8
[M+H-H2O]+ 235.013760 138.9
[M+HCOO]- 297.014701 158.0
[M+CH3COO]- 311.030351 189.4
[M+Na-2H]- 272.991166 148.5
[M]+ 252.01595142 143.5
[M]- 252.01704858 143.5
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.