CID 238413

2-(trifluoroacetyl)cyclohexanone

Structural Information

Molecular Formula
C8H9F3O2
SMILES
C1CCC(=O)C(C1)C(=O)C(F)(F)F
InChI
InChI=1S/C8H9F3O2/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h5H,1-4H2
InChIKey
YDFLGIXUFCIELL-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

194.05547 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06275 136.1
[M+Na]+ 217.04469 142.7
[M-H]- 193.04819 135.3
[M+NH4]+ 212.08929 155.3
[M+K]+ 233.01863 141.1
[M+H-H2O]+ 177.05273 128.7
[M+HCOO]- 239.05367 151.7
[M+CH3COO]- 253.06932 181.6
[M+Na-2H]- 215.03014 138.9
[M]+ 194.05492 128.4
[M]- 194.05602 128.4
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