CID 21731905

5,5-difluorooxepan-2-one

Structural Information

Molecular Formula
C6H8F2O2
SMILES
C1CC(CCOC1=O)(F)F
InChI
InChI=1S/C6H8F2O2/c7-6(8)2-1-5(9)10-4-3-6/h1-4H2
InChIKey
NTIRZBYFPVXAPI-UHFFFAOYSA-N
Compound name
5,5-difluorooxepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

150.04924 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.05652 116.3
[M+Na]+ 173.03846 121.8
[M-H]- 149.04196 119.0
[M+NH4]+ 168.08306 136.5
[M+K]+ 189.01240 126.0
[M+H-H2O]+ 133.04650 110.9
[M+HCOO]- 195.04744 134.4
[M+CH3COO]- 209.06309 174.9
[M+Na-2H]- 171.02391 123.6
[M]+ 150.04869 108.9
[M]- 150.04979 108.9
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.