CID 14423538

Schembl2730214

Structural Information

Molecular Formula
C7H9N3O4
SMILES
CC(=O)N1CNC(=O)N(C1=O)C(=O)C
InChI
InChI=1S/C7H9N3O4/c1-4(11)9-3-8-6(13)10(5(2)12)7(9)14/h3H2,1-2H3,(H,8,13)
InChIKey
BLEZPTWBEBVEJM-UHFFFAOYSA-N
Compound name
1,3-diacetyl-1,3,5-triazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

199.05931 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.066586 140.5
[M+Na]+ 222.048528 148.8
[M-H]- 198.052034 139.0
[M+NH4]+ 217.093133 155.1
[M+K]+ 238.022468 147.4
[M+H-H2O]+ 182.056570 133.6
[M+HCOO]- 244.057511 155.6
[M+CH3COO]- 258.073161 181.2
[M+Na-2H]- 220.033976 142.0
[M]+ 199.05876142 137.9
[M]- 199.05985858 137.9
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