CID 84647680

6-oxa-3-azabicyclo[3.1.1]heptan-2-one

Structural Information

Molecular Formula
C5H7NO2
SMILES
C1C2CNC(=O)C1O2
InChI
InChI=1S/C5H7NO2/c7-5-4-1-3(8-4)2-6-5/h3-4H,1-2H2,(H,6,7)
InChIKey
UFFOCBNUPMLUHJ-UHFFFAOYSA-N
Compound name
6-oxa-3-azabicyclo[3.1.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

113.047676 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 121.1
[M+Na]+ 136.036894 127.0
[M-H]- 112.040400 118.7
[M+NH4]+ 131.081499 138.4
[M+K]+ 152.010834 130.2
[M+H-H2O]+ 96.044936 112.5
[M+HCOO]- 158.045877 133.4
[M+CH3COO]- 172.061527 133.2
[M+Na-2H]- 134.022342 133.9
[M]+ 113.04712742 131.1
[M]- 113.04822458 131.1
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