CID 49278

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

Structural Information

Molecular Formula
C12H20N2O3S
SMILES
CCSCC1(C(=O)NC(=O)N(C1=O)C)CC(C)C
InChI
InChI=1S/C12H20N2O3S/c1-5-18-7-12(6-8(2)3)9(15)13-11(17)14(4)10(12)16/h8H,5-7H2,1-4H3,(H,13,15,17)
InChIKey
GYHMMGBLVSQADK-UHFFFAOYSA-N
Compound name
5-(ethylsulfanylmethyl)-1-methyl-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.11948 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12676 165.2
[M+Na]+ 295.10870 174.0
[M+NH4]+ 290.15330 171.7
[M+K]+ 311.08264 165.9
[M-H]- 271.11220 163.5
[M+Na-2H]- 293.09415 166.9
[M]+ 272.11893 166.2
[M]- 272.12003 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.