CID 79440858

4,4,4-trifluoro-2-(3-fluorophenyl)butanoic acid

Structural Information

Molecular Formula
C10H8F4O2
SMILES
C1=CC(=CC(=C1)F)C(CC(F)(F)F)C(=O)O
InChI
InChI=1S/C10H8F4O2/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
JOKVCCAFIYAFTO-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-2-(3-fluorophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.04604 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.05332 144.6
[M+Na]+ 259.03526 152.5
[M-H]- 235.03876 141.8
[M+NH4]+ 254.07986 161.5
[M+K]+ 275.00920 149.5
[M+H-H2O]+ 219.04330 136.0
[M+HCOO]- 281.04424 160.1
[M+CH3COO]- 295.05989 188.5
[M+Na-2H]- 257.02071 147.0
[M]+ 236.04549 138.9
[M]- 236.04659 138.9
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.