CID 2777488

2-(trifluoromethyl)cyclohexanone

Structural Information

Molecular Formula
C7H9F3O
SMILES
C1CCC(=O)C(C1)C(F)(F)F
InChI
InChI=1S/C7H9F3O/c8-7(9,10)5-3-1-2-4-6(5)11/h5H,1-4H2
InChIKey
RZSQHJQIBOWYSQ-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

166.06055 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.06783 130.1
[M+Na]+ 189.04977 137.1
[M-H]- 165.05327 129.4
[M+NH4]+ 184.09437 150.6
[M+K]+ 205.02371 135.5
[M+H-H2O]+ 149.05781 122.9
[M+HCOO]- 211.05875 146.6
[M+CH3COO]- 225.07440 176.6
[M+Na-2H]- 187.03522 134.6
[M]+ 166.06000 121.9
[M]- 166.06110 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