CID 46516

64038-27-3

Structural Information

Molecular Formula
C9H14N2O3
SMILES
CCCC1(C(=O)NC(=O)NC1=O)CC
InChI
InChI=1S/C9H14N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3-5H2,1-2H3,(H2,10,11,12,13,14)
InChIKey
XIBUBTQSOGWALU-UHFFFAOYSA-N
Compound name
5-ethyl-5-propyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

198.10045 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.107726 143.0
[M+Na]+ 221.089668 150.9
[M-H]- 197.093174 141.1
[M+NH4]+ 216.134273 160.5
[M+K]+ 237.063608 147.8
[M+H-H2O]+ 181.097710 137.5
[M+HCOO]- 243.098651 158.7
[M+CH3COO]- 257.114301 179.4
[M+Na-2H]- 219.075116 146.5
[M]+ 198.09990142 139.7
[M]- 198.10099858 139.7
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