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]+ 183.06275 121.7
[M+Na]+ 205.04469 126.6
[M-H]- 181.04819 122.9
[M+NH4]+ 200.08929 138.9
[M+K]+ 221.01863 130.9
[M+H-H2O]+ 165.05273 115.4
[M+HCOO]- 227.05367 137.2
[M+CH3COO]- 241.06932 180.6
[M+Na-2H]- 203.03014 127.7
[M]+ 182.05492 112.8
[M]- 182.05602 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.