CID 2779355

3-(trifluoromethyl)cyclohexanone

Structural Information

Molecular Formula
C7H9F3O
SMILES
C1CC(CC(=O)C1)C(F)(F)F
InChI
InChI=1S/C7H9F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h5H,1-4H2
InChIKey
YHADNJOEQWBXAR-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

208
Patents

166.06055 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.067826 130.1
[M+Na]+ 189.049768 137.1
[M-H]- 165.053274 129.4
[M+NH4]+ 184.094373 150.6
[M+K]+ 205.023708 135.5
[M+H-H2O]+ 149.057810 122.9
[M+HCOO]- 211.058751 146.6
[M+CH3COO]- 225.074401 176.6
[M+Na-2H]- 187.035216 134.6
[M]+ 166.06000142 121.9
[M]- 166.06109858 121.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe