CID 49270

Sodium 5-(1-(ethylthio)ethyl)-5-hexylbarbiturate

Structural Information

Molecular Formula
C14H24N2O3S
SMILES
CCCCCCC1(C(=O)NC(=O)NC1=O)C(C)SCC
InChI
InChI=1S/C14H24N2O3S/c1-4-6-7-8-9-14(10(3)20-5-2)11(17)15-13(19)16-12(14)18/h10H,4-9H2,1-3H3,(H2,15,16,17,18,19)
InChIKey
JGQCCQOSPIMRRX-UHFFFAOYSA-N
Compound name
5-(1-ethylsulfanylethyl)-5-hexyl-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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15804 169.1
[M+Na]+ 323.13998 174.2
[M-H]- 299.14348 166.2
[M+NH4]+ 318.18458 182.9
[M+K]+ 339.11392 169.5
[M+H-H2O]+ 283.14802 163.2
[M+HCOO]- 345.14896 177.0
[M+CH3COO]- 359.16461 199.1
[M+Na-2H]- 321.12543 166.7
[M]+ 300.15021 169.2
[M]- 300.15131 169.2
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.