CID 71669140

5-(trifluoromethyl)oxepan-4-one

Structural Information

Molecular Formula
C7H9F3O2
SMILES
C1COCCC(=O)C1C(F)(F)F
InChI
InChI=1S/C7H9F3O2/c8-7(9,10)5-1-3-12-4-2-6(5)11/h5H,1-4H2
InChIKey
SLHYVUBAHCBCTK-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)oxepan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.05547 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.062746 121.7
[M+Na]+ 205.044688 126.6
[M-H]- 181.048194 122.9
[M+NH4]+ 200.089293 138.9
[M+K]+ 221.018628 130.9
[M+H-H2O]+ 165.052730 115.4
[M+HCOO]- 227.053671 137.2
[M+CH3COO]- 241.069321 180.6
[M+Na-2H]- 203.030136 127.7
[M]+ 182.05492142 112.8
[M]- 182.05601858 112.8
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

No patent data available for this compound.