CID 297435

101931-68-4

Structural Information

Molecular Formula
C12H10F6O2
SMILES
C1=CC=C(C=C1)CC(=O)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H10F6O2/c13-11(14,15)10(20,12(16,17)18)7-9(19)6-8-4-2-1-3-5-8/h1-5,20H,6-7H2
InChIKey
HUAFVTMSVNQVEQ-UHFFFAOYSA-N
Compound name
5,5,5-trifluoro-4-hydroxy-1-phenyl-4-(trifluoromethyl)pentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0585 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.06578 159.5
[M+Na]+ 323.04772 166.9
[M-H]- 299.05122 153.9
[M+NH4]+ 318.09232 173.6
[M+K]+ 339.02166 163.1
[M+H-H2O]+ 283.05576 149.4
[M+HCOO]- 345.05670 170.0
[M+CH3COO]- 359.07235 198.6
[M+Na-2H]- 321.03317 163.3
[M]+ 300.05795 150.8
[M]- 300.05905 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.