CID 48764

Sodium 5-ethyl-5-(1-(isopentylthio)ethyl)barbiturate

Structural Information

Molecular Formula
C13H22N2O3S
SMILES
CCC1(C(=O)NC(=O)NC1=O)C(C)SCCC(C)C
InChI
InChI=1S/C13H22N2O3S/c1-5-13(9(4)19-7-6-8(2)3)10(16)14-12(18)15-11(13)17/h8-9H,5-7H2,1-4H3,(H2,14,15,16,17,18)
InChIKey
BVYBUKGTZIFCJB-UHFFFAOYSA-N
Compound name
5-ethyl-5-[1-(3-methylbutylsulfanyl)ethyl]-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

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.14238 164.7
[M+Na]+ 309.12432 169.9
[M-H]- 285.12782 162.0
[M+NH4]+ 304.16892 178.9
[M+K]+ 325.09826 166.0
[M+H-H2O]+ 269.13236 159.2
[M+HCOO]- 331.13330 171.8
[M+CH3COO]- 345.14895 197.0
[M+Na-2H]- 307.10977 161.7
[M]+ 286.13455 163.9
[M]- 286.13565 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.