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 133.5
[M+Na]+ 205.04469 141.0
[M-H]- 181.04819 131.8
[M+NH4]+ 200.08929 154.7
[M+K]+ 221.01863 139.2
[M+H-H2O]+ 165.05273 127.4
[M+HCOO]- 227.05367 148.8
[M+CH3COO]- 241.06932 175.5
[M+Na-2H]- 203.03014 138.8
[M]+ 182.05492 125.2
[M]- 182.05602 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