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

225
Patents

170.05547 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06275 131.6
[M+Na]+ 193.04469 139.0
[M-H]- 169.04819 126.6
[M+NH4]+ 188.08929 151.3
[M+K]+ 209.01863 137.8
[M+H-H2O]+ 153.05273 125.0
[M+HCOO]- 215.05367 148.8
[M+CH3COO]- 229.06932 176.3
[M+Na-2H]- 191.03014 135.8
[M]+ 170.05492 128.1
[M]- 170.05602 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