CID 3033424

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

Structural Information

Molecular Formula
C14H24N2O2S2
SMILES
CCCCCCC1(C(=O)NC(=S)NC1=O)C(C)SCC
InChI
InChI=1S/C14H24N2O2S2/c1-4-6-7-8-9-14(10(3)20-5-2)11(17)15-13(19)16-12(14)18/h10H,4-9H2,1-3H3,(H2,15,16,17,18,19)
InChIKey
XEZSGPOZFPVJRJ-UHFFFAOYSA-N
Compound name
5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.12793 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13521 168.5
[M+Na]+ 339.11715 173.2
[M-H]- 315.12065 164.8
[M+NH4]+ 334.16175 181.6
[M+K]+ 355.09109 166.5
[M+H-H2O]+ 299.12519 162.9
[M+HCOO]- 361.12613 170.4
[M+CH3COO]- 375.14178 201.4
[M+Na-2H]- 337.10260 164.6
[M]+ 316.12738 167.9
[M]- 316.12848 167.9
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.