CID 20090050

3-azabicyclo[4.1.0]heptan-4-one

Structural Information

Molecular Formula
C6H9NO
SMILES
C1C2C1CNC(=O)C2
InChI
InChI=1S/C6H9NO/c8-6-2-4-1-5(4)3-7-6/h4-5H,1-3H2,(H,7,8)
InChIKey
KNWOHYJTPMZOHT-UHFFFAOYSA-N
Compound name
3-azabicyclo[4.1.0]heptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

111.06841 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.075686 125.1
[M+Na]+ 134.057628 134.6
[M-H]- 110.061134 127.7
[M+NH4]+ 129.102233 142.1
[M+K]+ 150.031568 131.4
[M+H-H2O]+ 94.065670 119.2
[M+HCOO]- 156.066611 144.0
[M+CH3COO]- 170.082261 169.6
[M+Na-2H]- 132.043076 132.4
[M]+ 111.06786142 123.3
[M]- 111.06895858 123.3
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