CID 48517

5-allyl-5-(1-(allylthio)ethyl)barbituric acid sodium salt

Structural Information

Molecular Formula
C12H16N2O3S
SMILES
CC(C1(C(=O)NC(=O)NC1=O)CC=C)SCC=C
InChI
InChI=1S/C12H16N2O3S/c1-4-6-12(8(3)18-7-5-2)9(15)13-11(17)14-10(12)16/h4-5,8H,1-2,6-7H2,3H3,(H2,13,14,15,16,17)
InChIKey
BFONMIVOGYMAJZ-UHFFFAOYSA-N
Compound name
5-prop-2-enyl-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

268.08817 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09545 164.2
[M+Na]+ 291.07739 172.1
[M+NH4]+ 286.12199 169.7
[M+K]+ 307.05133 163.9
[M-H]- 267.08089 161.3
[M+Na-2H]- 289.06284 165.2
[M]+ 268.08762 164.5
[M]- 268.08872 164.5
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.

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No patent data available for this compound.