CID 52059

Sodium 5-(1-(isobutylthio)ethyl)-5-propylbarbiturate

Structural Information

Molecular Formula
C13H22N2O3S
SMILES
CCCC1(C(=O)NC(=O)NC1=O)C(C)SCC(C)C
InChI
InChI=1S/C13H22N2O3S/c1-5-6-13(9(4)19-7-8(2)3)10(16)14-12(18)15-11(13)17/h8-9H,5-7H2,1-4H3,(H2,14,15,16,17,18)
InChIKey
KJYXYMHNEZSDKL-UHFFFAOYSA-N
Compound name
5-[1-(2-methylpropylsulfanyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1351 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.142376 164.7
[M+Na]+ 309.124318 169.9
[M-H]- 285.127824 162.0
[M+NH4]+ 304.168923 178.9
[M+K]+ 325.098258 166.0
[M+H-H2O]+ 269.132360 159.2
[M+HCOO]- 331.133301 171.8
[M+CH3COO]- 345.148951 197.0
[M+Na-2H]- 307.109766 161.7
[M]+ 286.13455142 163.9
[M]- 286.13564858 163.9
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

No patent data available for this compound.