CID 3720053

3-azabicyclo[3.1.0]hexane-2,4-dione

Structural Information

Molecular Formula
C5H5NO2
SMILES
C1C2C1C(=O)NC2=O
InChI
InChI=1S/C5H5NO2/c7-4-2-1-3(2)5(8)6-4/h2-3H,1H2,(H,6,7,8)
InChIKey
UHQOPDGATRGDDD-UHFFFAOYSA-N
Compound name
3-azabicyclo[3.1.0]hexane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

161
Patents

111.03203 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.03931 122.4
[M+Na]+ 134.02125 134.4
[M-H]- 110.02475 125.7
[M+NH4]+ 129.06585 141.3
[M+K]+ 149.99519 130.5
[M+H-H2O]+ 94.029290 117.4
[M+HCOO]- 156.03023 143.7
[M+CH3COO]- 170.04588 168.7
[M+Na-2H]- 132.00670 128.2
[M]+ 111.03148 123.4
[M]- 111.03258 123.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe