CID 98988

34848-38-9

Structural Information

Molecular Formula
C12H12F6O3
SMILES
C1=CC=C(C=C1)OCC(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C12H12F6O3/c13-11(14,15)10(20,12(16,17)18)6-8(19)7-21-9-4-2-1-3-5-9/h1-5,8,19-20H,6-7H2
InChIKey
LLBYRSMBEDHPIS-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-5-phenoxy-2-(trifluoromethyl)pentane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.06906 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07634 164.0
[M+Na]+ 341.05828 170.5
[M-H]- 317.06178 156.9
[M+NH4]+ 336.10288 176.6
[M+K]+ 357.03222 167.1
[M+H-H2O]+ 301.06632 153.8
[M+HCOO]- 363.06726 173.0
[M+CH3COO]- 377.08291 199.0
[M+Na-2H]- 339.04373 167.5
[M]+ 318.06851 155.5
[M]- 318.06961 155.5
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.