CID 48568

5-(1-(allylthio)ethyl)-5-isobutylbarbituric acid sodium salt

Structural Information

Molecular Formula
C13H20N2O3S
SMILES
CC(C)CC1(C(=O)NC(=O)NC1=O)C(C)SCC=C
InChI
InChI=1S/C13H20N2O3S/c1-5-6-19-9(4)13(7-8(2)3)10(16)14-12(18)15-11(13)17/h5,8-9H,1,6-7H2,2-4H3,(H2,14,15,16,17,18)
InChIKey
VBKPVKRXXDBXQW-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)-5-(1-prop-2-enylsulfanylethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.11948 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.126756 163.6
[M+Na]+ 307.108698 169.1
[M-H]- 283.112204 160.9
[M+NH4]+ 302.153303 177.8
[M+K]+ 323.082638 164.5
[M+H-H2O]+ 267.116740 158.2
[M+HCOO]- 329.117681 170.9
[M+CH3COO]- 343.133331 196.2
[M+Na-2H]- 305.094146 160.6
[M]+ 284.11893142 162.0
[M]- 284.12002858 162.0
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.