CID 48757

5-ethyl-5-(isobutylthiomethyl)barbituric acid sodium salt

Structural Information

Molecular Formula
C11H18N2O3S
SMILES
CCC1(C(=O)NC(=O)NC1=O)CSCC(C)C
InChI
InChI=1S/C11H18N2O3S/c1-4-11(6-17-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKey
CYOOJZDTAYVGFV-UHFFFAOYSA-N
Compound name
5-ethyl-5-(2-methylpropylsulfanylmethyl)-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

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11110 161.0
[M+Na]+ 281.09304 169.0
[M+NH4]+ 276.13764 167.2
[M+K]+ 297.06698 161.2
[M-H]- 257.09654 158.6
[M+Na-2H]- 279.07849 162.5
[M]+ 258.10327 161.6
[M]- 258.10437 161.6
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.