CID 48450

Sodium 1,5-dimethyl-5-(ethylthiomethyl)barbiturate

Structural Information

Molecular Formula
C9H14N2O3S
SMILES
CCSCC1(C(=O)NC(=O)N(C1=O)C)C
InChI
InChI=1S/C9H14N2O3S/c1-4-15-5-9(2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
InChIKey
RUSPENDRONPBFD-UHFFFAOYSA-N
Compound name
5-(ethylsulfanylmethyl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.07251 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.079786 146.8
[M+Na]+ 253.061728 155.7
[M-H]- 229.065234 146.6
[M+NH4]+ 248.106333 164.5
[M+K]+ 269.035668 152.5
[M+H-H2O]+ 213.069770 141.7
[M+HCOO]- 275.070711 158.8
[M+CH3COO]- 289.086361 186.9
[M+Na-2H]- 251.047176 147.5
[M]+ 230.07196142 148.0
[M]- 230.07305858 148.0
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.