CID 52202

Sodium 5-(ethylthiomethyl)-5-isobutylbarbiturate

Structural Information

Molecular Formula
C11H18N2O3S
SMILES
CCSCC1(C(=O)NC(=O)NC1=O)CC(C)C
InChI
InChI=1S/C11H18N2O3S/c1-4-17-6-11(5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKey
ZKYPYMAGULMPKU-UHFFFAOYSA-N
Compound name
5-(ethylsulfanylmethyl)-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10382 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.111096 156.8
[M+Na]+ 281.093038 163.2
[M-H]- 257.096544 154.4
[M+NH4]+ 276.137643 172.2
[M+K]+ 297.066978 159.1
[M+H-H2O]+ 241.101080 151.4
[M+HCOO]- 303.102021 165.5
[M+CH3COO]- 317.117671 190.1
[M+Na-2H]- 279.078486 155.6
[M]+ 258.10327142 155.8
[M]- 258.10436858 155.8
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.