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 165.0
[M+Na]+ 339.07902 172.8
[M-H]- 315.08252 158.6
[M+NH4]+ 334.12362 178.2
[M+K]+ 355.05296 168.7
[M+H-H2O]+ 299.08706 155.7
[M+HCOO]- 361.08800 172.9
[M+CH3COO]- 375.10365 201.0
[M+Na-2H]- 337.06447 169.5
[M]+ 316.08925 155.8
[M]- 316.09035 155.8
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.