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 193.1
[M+Na]+ 476.04902 202.1
[M-H]- 452.05252 179.6
[M+NH4]+ 471.09362 199.3
[M+K]+ 492.02296 196.9
[M+H-H2O]+ 436.05706 178.8
[M+HCOO]- 498.05800 190.1
[M+CH3COO]- 512.07365 224.7
[M+Na-2H]- 474.03447 195.4
[M]+ 453.05925 175.0
[M]- 453.06035 175.0
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.