CID 20035142

4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one

Structural Information

Molecular Formula
C7H9F3O2
SMILES
C1CC(CCC1=O)(C(F)(F)F)O
InChI
InChI=1S/C7H9F3O2/c8-7(9,10)6(12)3-1-5(11)2-4-6/h12H,1-4H2
InChIKey
WQEVHVUXWMPHQO-UHFFFAOYSA-N
Compound name
4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

182.05547 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06275 142.4
[M+Na]+ 205.04469 149.3
[M+NH4]+ 200.08929 149.0
[M+K]+ 221.01863 143.5
[M-H]- 181.04819 138.2
[M+Na-2H]- 203.03014 145.6
[M]+ 182.05492 141.9
[M]- 182.05602 141.9
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

patents stripe