CID 73425066

3-azabicyclo[3.1.1]heptan-2-one

Structural Information

Molecular Formula
C6H9NO
SMILES
C1C2CC1C(=O)NC2
InChI
InChI=1S/C6H9NO/c8-6-5-1-4(2-5)3-7-6/h4-5H,1-3H2,(H,7,8)
InChIKey
GVCMHUXWDUDOFA-UHFFFAOYSA-N
Compound name
3-azabicyclo[3.1.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

111.06841 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.075686 125.9
[M+Na]+ 134.057628 131.5
[M-H]- 110.061134 122.7
[M+NH4]+ 129.102233 144.5
[M+K]+ 150.031568 132.8
[M+H-H2O]+ 94.065670 117.3
[M+HCOO]- 156.066611 138.5
[M+CH3COO]- 170.082261 137.4
[M+Na-2H]- 132.043076 137.1
[M]+ 111.06786142 134.2
[M]- 111.06895858 134.2
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