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]+ 231.07979 148.6
[M+Na]+ 253.06173 156.2
[M-H]- 229.06523 146.5
[M+NH4]+ 248.10633 165.3
[M+K]+ 269.03567 152.0
[M+H-H2O]+ 213.06977 143.4
[M+HCOO]- 275.07071 159.1
[M+CH3COO]- 289.08636 183.2
[M+Na-2H]- 251.04718 149.4
[M]+ 230.07196 147.5
[M]- 230.07306 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.