CID 48727

5-ethyl-5-(1-(ethylthio)ethyl)barbituric acid sodium salt

Structural Information

Molecular Formula
C10H16N2O3S
SMILES
CCC1(C(=O)NC(=O)NC1=O)C(C)SCC
InChI
InChI=1S/C10H16N2O3S/c1-4-10(6(3)16-5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
InChIKey
JZJHHNLYMWYZAT-UHFFFAOYSA-N
Compound name
5-ethyl-5-(1-ethylsulfanylethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.08817 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09545 152.6
[M+Na]+ 267.07739 159.5
[M-H]- 243.08089 150.4
[M+NH4]+ 262.12199 168.6
[M+K]+ 283.05133 155.6
[M+H-H2O]+ 227.08543 147.4
[M+HCOO]- 289.08637 161.7
[M+CH3COO]- 303.10202 187.1
[M+Na-2H]- 265.06284 151.9
[M]+ 244.08762 151.3
[M]- 244.08872 151.3
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.