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]+ 285.12676 163.6
[M+Na]+ 307.10870 169.1
[M-H]- 283.11220 160.9
[M+NH4]+ 302.15330 177.8
[M+K]+ 323.08264 164.5
[M+H-H2O]+ 267.11674 158.2
[M+HCOO]- 329.11768 170.9
[M+CH3COO]- 343.13333 196.2
[M+Na-2H]- 305.09415 160.6
[M]+ 284.11893 162.0
[M]- 284.12003 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.