CID 36962

34848-32-3

Structural Information

Molecular Formula
C12H11F7O2
SMILES
CC(C(C1=CC=C(C=C1)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H11F7O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3
InChIKey
DDDUFZBVGKGMGK-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-fluorophenyl)-2-methyl-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.06473 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07201 162.3
[M+Na]+ 343.05395 169.7
[M-H]- 319.05745 154.5
[M+NH4]+ 338.09855 175.0
[M+K]+ 359.02789 165.9
[M+H-H2O]+ 303.06199 151.9
[M+HCOO]- 365.06293 169.1
[M+CH3COO]- 379.07858 202.0
[M+Na-2H]- 341.03940 163.4
[M]+ 320.06418 150.8
[M]- 320.06528 150.8
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.