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]+ 151.056516 116.3
[M+Na]+ 173.038458 121.8
[M-H]- 149.041964 119.0
[M+NH4]+ 168.083063 136.5
[M+K]+ 189.012398 126.0
[M+H-H2O]+ 133.046500 110.9
[M+HCOO]- 195.047441 134.4
[M+CH3COO]- 209.063091 174.9
[M+Na-2H]- 171.023906 123.6
[M]+ 150.04869142 108.9
[M]- 150.04978858 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

patents stripe