CID 3063984

101931-58-2

Structural Information

Molecular Formula
C12H12F6O2
SMILES
C1=CC=C(C=C1)CC(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C12H12F6O2/c13-11(14,15)10(20,12(16,17)18)7-9(19)6-8-4-2-1-3-5-8/h1-5,9,19-20H,6-7H2
InChIKey
YXJIPDGYMFBWAF-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.07416 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08144 160.9
[M+Na]+ 325.06338 167.6
[M-H]- 301.06688 153.9
[M+NH4]+ 320.10798 174.3
[M+K]+ 341.03732 163.5
[M+H-H2O]+ 285.07142 151.0
[M+HCOO]- 347.07236 169.7
[M+CH3COO]- 361.08801 197.0
[M+Na-2H]- 323.04883 164.3
[M]+ 302.07361 151.1
[M]- 302.07471 151.1
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.