CID 118191

1,1,1-trifluoro-2-trifluoromethyl-2,4-pentanediol

Structural Information

Molecular Formula
C6H8F6O2
SMILES
CC(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C6H8F6O2/c1-3(13)2-4(14,5(7,8)9)6(10,11)12/h3,13-14H,2H2,1H3
InChIKey
QAJCOMPEAMJMEB-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-2-(trifluoromethyl)pentane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

226.04285 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05013 140.0
[M+Na]+ 249.03207 147.7
[M-H]- 225.03557 130.3
[M+NH4]+ 244.07667 156.6
[M+K]+ 265.00601 145.9
[M+H-H2O]+ 209.04011 132.0
[M+HCOO]- 271.04105 149.2
[M+CH3COO]- 285.05670 183.9
[M+Na-2H]- 247.01752 143.7
[M]+ 226.04230 129.9
[M]- 226.04340 129.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe