CID 48740

Sodium 5-ethyl-5-(1-(ethylthio)-2-ethylbutyl)barbiturate

Structural Information

Molecular Formula
C14H24N2O3S
SMILES
CCC(CC)C(C1(C(=O)NC(=O)NC1=O)CC)SCC
InChI
InChI=1S/C14H24N2O3S/c1-5-9(6-2)10(20-8-4)14(7-3)11(17)15-13(19)16-12(14)18/h9-10H,5-8H2,1-4H3,(H2,15,16,17,18,19)
InChIKey
ILERSEVUEVTUFN-UHFFFAOYSA-N
Compound name
5-ethyl-5-(2-ethyl-1-ethylsulfanylbutyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.15076 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15804 173.0
[M+Na]+ 323.13998 180.1
[M+NH4]+ 318.18458 178.6
[M+K]+ 339.11392 172.5
[M-H]- 299.14348 170.3
[M+Na-2H]- 321.12543 173.6
[M]+ 300.15021 173.3
[M]- 300.15131 173.3
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

No patent data available for this compound.