CID 59415192

4,4,4-trifluoro-2-phenylbutanoic acid

Structural Information

Molecular Formula
C10H9F3O2
SMILES
C1=CC=C(C=C1)C(CC(F)(F)F)C(=O)O
InChI
InChI=1S/C10H9F3O2/c11-10(12,13)6-8(9(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)
InChIKey
HEIQZQVZMGICPT-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-2-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

218.05547 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.062746 142.5
[M+Na]+ 241.044688 149.4
[M-H]- 217.048194 140.7
[M+NH4]+ 236.089293 159.9
[M+K]+ 257.018628 146.9
[M+H-H2O]+ 201.052730 134.6
[M+HCOO]- 263.053671 159.1
[M+CH3COO]- 277.069321 184.5
[M+Na-2H]- 239.030136 146.1
[M]+ 218.05492142 137.6
[M]- 218.05601858 137.6
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