CID 3033568

Sodium 5-allyl-5-(1-(butylthio)ethyl)-2-thiobarbiturate

Structural Information

Molecular Formula
C13H20N2O2S2
SMILES
CCCCSC(C)C1(C(=O)NC(=S)NC1=O)CC=C
InChI
InChI=1S/C13H20N2O2S2/c1-4-6-8-19-9(3)13(7-5-2)10(16)14-12(18)15-11(13)17/h5,9H,2,4,6-8H2,1,3H3,(H2,14,15,16,17,18)
InChIKey
JGVCTSBZNYCPSQ-UHFFFAOYSA-N
Compound name
5-(1-butylsulfanylethyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.09662 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10390 164.0
[M+Na]+ 323.08584 169.4
[M-H]- 299.08934 160.5
[M+NH4]+ 318.13044 177.6
[M+K]+ 339.05978 162.3
[M+H-H2O]+ 283.09388 158.7
[M+HCOO]- 345.09482 166.4
[M+CH3COO]- 359.11047 197.7
[M+Na-2H]- 321.07129 160.4
[M]+ 300.09607 162.3
[M]- 300.09717 162.3
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.