CID 121209336

5,5-difluoroazepan-4-one hydrochloride

Structural Information

Molecular Formula
C6H9F2NO
SMILES
C1CNCCC(C1=O)(F)F
InChI
InChI=1S/C6H9F2NO/c7-6(8)2-4-9-3-1-5(6)10/h9H,1-4H2
InChIKey
ZRWRCCNLXNHOBG-UHFFFAOYSA-N
Compound name
5,5-difluoroazepan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

149.06522 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.07250 119.5
[M+Na]+ 172.05444 124.8
[M-H]- 148.05794 118.8
[M+NH4]+ 167.09904 139.0
[M+K]+ 188.02838 126.8
[M+H-H2O]+ 132.06248 112.8
[M+HCOO]- 194.06342 135.6
[M+CH3COO]- 208.07907 173.1
[M+Na-2H]- 170.03989 125.1
[M]+ 149.06467 108.9
[M]- 149.06577 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