CID 3033418

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

Structural Information

Molecular Formula
C12H20N2O2S2
SMILES
CCCCSCCC1(C(=O)NC(=S)NC1=O)CC
InChI
InChI=1S/C12H20N2O2S2/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
WHNFRJFIVWWGNE-UHFFFAOYSA-N
Compound name
5-(2-butylsulfanylethyl)-5-ethyl-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.103896 160.8
[M+Na]+ 311.085838 166.8
[M-H]- 287.089344 157.5
[M+NH4]+ 306.130443 175.2
[M+K]+ 327.059778 159.9
[M+H-H2O]+ 271.093880 155.4
[M+HCOO]- 333.094821 164.5
[M+CH3COO]- 347.110471 194.7
[M+Na-2H]- 309.071286 158.6
[M]+ 288.09607142 160.1
[M]- 288.09716858 160.1
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.