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 144.5
[M+Na]+ 239.04609 152.5
[M-H]- 215.04959 142.6
[M+NH4]+ 234.09069 161.7
[M+K]+ 255.02003 148.6
[M+H-H2O]+ 199.05413 139.4
[M+HCOO]- 261.05507 155.3
[M+CH3COO]- 275.07072 180.2
[M+Na-2H]- 237.03154 145.7
[M]+ 216.05632 143.0
[M]- 216.05742 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.