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]+ 114.05495 121.1
[M+Na]+ 136.03689 127.0
[M-H]- 112.04040 118.7
[M+NH4]+ 131.08150 138.4
[M+K]+ 152.01083 130.2
[M+H-H2O]+ 96.044936 112.5
[M+HCOO]- 158.04588 133.4
[M+CH3COO]- 172.06153 133.2
[M+Na-2H]- 134.02234 133.9
[M]+ 113.04713 131.1
[M]- 113.04822 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