CID 158931

1,5-diacetyl-1,3,5-triazinane-2,4-dione

Structural Information

Molecular Formula
C7H9N3O4
SMILES
CC(=O)N1CN(C(=O)NC1=O)C(=O)C
InChI
InChI=1S/C7H9N3O4/c1-4(11)9-3-10(5(2)12)7(14)8-6(9)13/h3H2,1-2H3,(H,8,13,14)
InChIKey
LYPVKWMHGFMDPD-UHFFFAOYSA-N
Compound name
1,5-diacetyl-1,3,5-triazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7247
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

literature stripe

Patent stripe

patents stripe