CID 123801229

2-azabicyclo[3.1.1]heptan-3-one

Structural Information

Molecular Formula
C6H9NO
SMILES
C1C2CC1NC(=O)C2
InChI
InChI=1S/C6H9NO/c8-6-3-4-1-5(2-4)7-6/h4-5H,1-3H2,(H,7,8)
InChIKey
QOGQFBSFEMANBC-UHFFFAOYSA-N
Compound name
2-azabicyclo[3.1.1]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

111.06841 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 125.9
[M+Na]+ 134.05763 131.5
[M-H]- 110.06113 122.7
[M+NH4]+ 129.10223 144.5
[M+K]+ 150.03157 132.8
[M+H-H2O]+ 94.065670 117.3
[M+HCOO]- 156.06661 138.5
[M+CH3COO]- 170.08226 137.4
[M+Na-2H]- 132.04308 137.1
[M]+ 111.06786 134.2
[M]- 111.06896 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