CID 62347

Glycoluril

Structural Information

Molecular Formula
C4H6N4O2
SMILES
C12C(NC(=O)N1)NC(=O)N2
InChI
InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)
InChIKey
VPVSTMAPERLKKM-UHFFFAOYSA-N
Compound name
1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

88
References

31075
Patents

142.04907 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.05635 131.4
[M+Na]+ 165.03829 139.6
[M-H]- 141.04179 125.5
[M+NH4]+ 160.08289 149.1
[M+K]+ 181.01223 135.6
[M+H-H2O]+ 125.04633 124.7
[M+HCOO]- 187.04727 144.0
[M+CH3COO]- 201.06292 141.8
[M+Na-2H]- 163.02374 133.0
[M]+ 142.04852 122.5
[M]- 142.04962 122.5
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