CID 81934254

2-chloro-1-[3-(trifluoromethyl)cyclohexyl]ethan-1-one

Structural Information

Molecular Formula
C9H12ClF3O
SMILES
C1CC(CC(C1)C(F)(F)F)C(=O)CCl
InChI
InChI=1S/C9H12ClF3O/c10-5-8(14)6-2-1-3-7(4-6)9(11,12)13/h6-7H,1-5H2
InChIKey
UXNXQTHZFRDYAW-UHFFFAOYSA-N
Compound name
2-chloro-1-[3-(trifluoromethyl)cyclohexyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.05287 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06015 144.3
[M+Na]+ 251.04209 151.0
[M-H]- 227.04559 143.2
[M+NH4]+ 246.08669 163.1
[M+K]+ 267.01603 147.2
[M+H-H2O]+ 211.05013 137.5
[M+HCOO]- 273.05107 154.7
[M+CH3COO]- 287.06672 187.3
[M+Na-2H]- 249.02754 146.1
[M]+ 228.05232 138.3
[M]- 228.05342 138.3
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

No patent data available for this compound.