CID 49219

Barbituric acid, 5-(2-(butylthio)ethyl)-5-ethyl-, sodium salt

Structural Information

Molecular Formula
C12H20N2O3S
SMILES
CCCCSCCC1(C(=O)NC(=O)NC1=O)CC
InChI
InChI=1S/C12H20N2O3S/c1-3-5-7-18-8-6-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)
InChIKey
LQOOYUPWMPMDBD-UHFFFAOYSA-N
Compound name
5-(2-butylsulfanylethyl)-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.11948 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.126756 161.0
[M+Na]+ 295.108698 167.2
[M-H]- 271.112204 158.3
[M+NH4]+ 290.153303 175.9
[M+K]+ 311.082638 162.4
[M+H-H2O]+ 255.116740 155.2
[M+HCOO]- 317.117681 170.5
[M+CH3COO]- 331.133331 192.2
[M+Na-2H]- 293.094146 160.4
[M]+ 272.11893142 160.9
[M]- 272.12002858 160.9
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.