CID 52184

Sodium 5-(ethylthiomethyl)-5-methylbarbiturate

Structural Information

Molecular Formula
C8H12N2O3S
SMILES
CCSCC1(C(=O)NC(=O)NC1=O)C
InChI
InChI=1S/C8H12N2O3S/c1-3-14-4-8(2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKey
BJTUCTLXLARKRE-UHFFFAOYSA-N
Compound name
5-(ethylsulfanylmethyl)-5-methyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.05687 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.06415 148.7
[M+Na]+ 239.04609 157.8
[M+NH4]+ 234.09069 155.6
[M+K]+ 255.02003 149.8
[M-H]- 215.04959 146.7
[M+Na-2H]- 237.03154 151.2
[M]+ 216.05632 149.6
[M]- 216.05742 149.6
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.