CID 52198

Sodium 5-ethyl-5-(ethylthiomethyl)barbiturate

Structural Information

Molecular Formula
C9H14N2O3S
SMILES
CCC1(C(=O)NC(=O)NC1=O)CSCC
InChI
InChI=1S/C9H14N2O3S/c1-3-9(5-15-4-2)6(12)10-8(14)11-7(9)13/h3-5H2,1-2H3,(H2,10,11,12,13,14)
InChIKey
SNVWRFXKKIEGGB-UHFFFAOYSA-N
Compound name
5-ethyl-5-(ethylsulfanylmethyl)-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

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.079786 148.6
[M+Na]+ 253.061728 156.2
[M-H]- 229.065234 146.5
[M+NH4]+ 248.106333 165.3
[M+K]+ 269.035668 152.0
[M+H-H2O]+ 213.069770 143.4
[M+HCOO]- 275.070711 159.1
[M+CH3COO]- 289.086361 183.2
[M+Na-2H]- 251.047176 149.4
[M]+ 230.07196142 147.5
[M]- 230.07305858 147.5
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.