CID 48779

5-ethyl-5-(1-(isopropylthio)propyl)barbituric acid sodium salt

Structural Information

Molecular Formula
C12H20N2O3S
SMILES
CCC(C1(C(=O)NC(=O)NC1=O)CC)SC(C)C
InChI
InChI=1S/C12H20N2O3S/c1-5-8(18-7(3)4)12(6-2)9(15)13-11(17)14-10(12)16/h7-8H,5-6H2,1-4H3,(H2,13,14,15,16,17)
InChIKey
KFVVJUSRWVTBTK-UHFFFAOYSA-N
Compound name
5-ethyl-5-(1-propan-2-ylsulfanylpropyl)-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]+ 273.12676 164.8
[M+Na]+ 295.10870 172.3
[M+NH4]+ 290.15330 170.8
[M+K]+ 311.08264 165.1
[M-H]- 271.11220 162.2
[M+Na-2H]- 293.09415 165.8
[M]+ 272.11893 165.2
[M]- 272.12003 165.2
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.