CID 137942681

7-(aminomethyl)-3,3-difluoroazepan-2-one

Structural Information

Molecular Formula
C7H12F2N2O
SMILES
C1CC(NC(=O)C(C1)(F)F)CN
InChI
InChI=1S/C7H12F2N2O/c8-7(9)3-1-2-5(4-10)11-6(7)12/h5H,1-4,10H2,(H,11,12)
InChIKey
DWPLIOUQDGRTPB-UHFFFAOYSA-N
Compound name
7-(aminomethyl)-3,3-difluoroazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.09177 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.09905 128.4
[M+Na]+ 201.08099 133.4
[M-H]- 177.08449 127.4
[M+NH4]+ 196.12559 146.5
[M+K]+ 217.05493 135.2
[M+H-H2O]+ 161.08903 121.0
[M+HCOO]- 223.08997 144.6
[M+CH3COO]- 237.10562 181.0
[M+Na-2H]- 199.06644 132.1
[M]+ 178.09122 116.9
[M]- 178.09232 116.9
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.