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

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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]+ 285.12676 168.4
[M+Na]+ 307.10870 175.7
[M+NH4]+ 302.15330 173.9
[M+K]+ 323.08264 168.2
[M-H]- 283.11220 165.5
[M+Na-2H]- 305.09415 169.1
[M]+ 284.11893 168.7
[M]- 284.12003 168.7
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.