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]+ 217.064146 144.5
[M+Na]+ 239.046088 152.5
[M-H]- 215.049594 142.6
[M+NH4]+ 234.090693 161.7
[M+K]+ 255.020028 148.6
[M+H-H2O]+ 199.054130 139.4
[M+HCOO]- 261.055071 155.3
[M+CH3COO]- 275.070721 180.2
[M+Na-2H]- 237.031536 145.7
[M]+ 216.05632142 143.0
[M]- 216.05741858 143.0
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.