CID 3033369

Sodium 5-ethyl-5-(1-(ethylthio)butyl)-2-thiobarbiturate

Structural Information

Molecular Formula
C12H20N2O2S2
SMILES
CCCC(C1(C(=O)NC(=S)NC1=O)CC)SCC
InChI
InChI=1S/C12H20N2O2S2/c1-4-7-8(18-6-3)12(5-2)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKey
SHSCZEWWKUIDET-UHFFFAOYSA-N
Compound name
5-ethyl-5-(1-ethylsulfanylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.09662 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10390 167.0
[M+Na]+ 311.08584 174.5
[M+NH4]+ 306.13044 173.8
[M+K]+ 327.05978 164.3
[M-H]- 287.08934 165.3
[M+Na-2H]- 309.07129 168.0
[M]+ 288.09607 168.3
[M]- 288.09717 168.3
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.