CID 96994

496-76-4

Structural Information

Molecular Formula
C4H4N2O3
SMILES
C1C(=O)C(=O)NC(=O)N1
InChI
InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1H2,(H2,5,6,8,9)
InChIKey
FQXOOGHQVPKHPG-UHFFFAOYSA-N
Compound name
1,3-diazinane-2,4,5-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

50
References

900
Patents

128.02219 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.02947 122.7
[M+Na]+ 151.01141 130.9
[M-H]- 127.01491 120.9
[M+NH4]+ 146.05601 140.6
[M+K]+ 166.98535 128.5
[M+H-H2O]+ 111.01945 116.8
[M+HCOO]- 173.02039 140.0
[M+CH3COO]- 187.03604 163.4
[M+Na-2H]- 148.99686 128.0
[M]+ 128.02164 116.7
[M]- 128.02274 116.7
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