CID 24844547

102206-53-1

Structural Information

Molecular Formula
C14H11F12NO2
SMILES
CC1=CC(=CC(=N1)C(CO)(C(F)(F)F)C(F)(F)F)C(CO)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C14H11F12NO2/c1-6-2-7(9(4-28,11(15,16)17)12(18,19)20)3-8(27-6)10(5-29,13(21,22)23)14(24,25)26/h2-3,28-29H,4-5H2,1H3
InChIKey
ULLWQEFUQHHPGB-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-[2-[1,1,1,3,3,3-hexafluoro-2-(hydroxymethyl)propan-2-yl]-6-methylpyridin-4-yl]-2-(trifluoromethyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0598 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.06708 184.4
[M+Na]+ 476.04902 184.4
[M+NH4]+ 471.09362 183.1
[M+K]+ 492.02296 183.1
[M-H]- 452.05252 178.9
[M+Na-2H]- 474.03447 182.4
[M]+ 453.05925 182.6
[M]- 453.06035 182.6
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

No patent data available for this compound.