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

121
Patents

182.05547 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.062746 133.5
[M+Na]+ 205.044688 141.0
[M-H]- 181.048194 131.8
[M+NH4]+ 200.089293 154.7
[M+K]+ 221.018628 139.2
[M+H-H2O]+ 165.052730 127.4
[M+HCOO]- 227.053671 148.8
[M+CH3COO]- 241.069321 175.5
[M+Na-2H]- 203.030136 138.8
[M]+ 182.05492142 125.2
[M]- 182.05601858 125.2
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