CID 68791

Imexon

Structural Information

Molecular Formula
C4H5N3O
SMILES
C1C2N1C(=O)N=C2N
InChI
InChI=1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)
InChIKey
BIXBBIPTYBJTRY-UHFFFAOYSA-N
Compound name
4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

65
References

1962
Patents

111.04326 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.05054 124.7
[M+Na]+ 134.03248 137.4
[M-H]- 110.03598 127.8
[M+NH4]+ 129.07708 142.6
[M+K]+ 150.00642 133.8
[M+H-H2O]+ 94.040520 118.4
[M+HCOO]- 156.04146 148.0
[M+CH3COO]- 170.05711 173.4
[M+Na-2H]- 132.01793 131.3
[M]+ 111.04271 126.6
[M]- 111.04381 126.6
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