CID 294167

101931-59-3

Structural Information

Molecular Formula
C13H14F6O2
SMILES
CC1=CC=C(C=C1)C(C)(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C13H14F6O2/c1-8-3-5-9(6-4-8)10(2,20)7-11(21,12(14,15)16)13(17,18)19/h3-6,20-21H,7H2,1-2H3
InChIKey
JHEVMLMNUBLWIU-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-4-(4-methylphenyl)-2-(trifluoromethyl)pentane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0898 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09708 182.4
[M+Na]+ 339.07902 185.6
[M+NH4]+ 334.12362 183.2
[M+K]+ 355.05296 182.7
[M-H]- 315.08252 174.1
[M+Na-2H]- 337.06447 181.3
[M]+ 316.08925 180.1
[M]- 316.09035 180.1
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

No patent data available for this compound.