CID 53401778

6,6,6-trifluorohexanoic acid

Structural Information

Molecular Formula
C6H9F3O2
SMILES
C(CCC(F)(F)F)CC(=O)O
InChI
InChI=1S/C6H9F3O2/c7-6(8,9)4-2-1-3-5(10)11/h1-4H2,(H,10,11)
InChIKey
JJLBUHXIKHYZIX-UHFFFAOYSA-N
Compound name
6,6,6-trifluorohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

238
Patents

170.05547 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.062746 131.6
[M+Na]+ 193.044688 139.0
[M-H]- 169.048194 126.6
[M+NH4]+ 188.089293 151.3
[M+K]+ 209.018628 137.8
[M+H-H2O]+ 153.052730 125.0
[M+HCOO]- 215.053671 148.8
[M+CH3COO]- 229.069321 176.3
[M+Na-2H]- 191.030136 135.8
[M]+ 170.05492142 128.1
[M]- 170.05601858 128.1
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