CID 48744

5-ethyl-5-(ethylthiomethyl)-1-methylbarbituric acid sodium salt

Structural Information

Molecular Formula
C10H16N2O3S
SMILES
CCC1(C(=O)NC(=O)N(C1=O)C)CSCC
InChI
InChI=1S/C10H16N2O3S/c1-4-10(6-16-5-2)7(13)11-9(15)12(3)8(10)14/h4-6H2,1-3H3,(H,11,13,15)
InChIKey
ATBAPAFQUFTQCB-UHFFFAOYSA-N
Compound name
5-ethyl-5-(ethylsulfanylmethyl)-1-methyl-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

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.095446 151.0
[M+Na]+ 267.077388 159.5
[M-H]- 243.080894 150.6
[M+NH4]+ 262.121993 168.2
[M+K]+ 283.051328 156.1
[M+H-H2O]+ 227.085430 145.7
[M+HCOO]- 289.086371 162.7
[M+CH3COO]- 303.102021 189.9
[M+Na-2H]- 265.062836 151.3
[M]+ 244.08762142 152.6
[M]- 244.08871858 152.6
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.