CID 49235

5-(butylthiomethyl)-5-isobutylbarbituric acid sodium salt

Structural Information

Molecular Formula
C14H24N2O3S
SMILES
CCCCSCC1(C(=O)NC(=O)N(C1=O)C)CC(C)C
InChI
InChI=1S/C14H24N2O3S/c1-5-6-7-20-9-14(8-10(2)3)11(17)15-13(19)16(4)12(14)18/h10H,5-9H2,1-4H3,(H,15,17,19)
InChIKey
LYIHANRCRAMXRN-UHFFFAOYSA-N
Compound name
5-(butylsulfanylmethyl)-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

300.15076 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15804 173.5
[M+Na]+ 323.13998 181.8
[M+NH4]+ 318.18458 179.6
[M+K]+ 339.11392 173.3
[M-H]- 299.14348 171.6
[M+Na-2H]- 321.12543 174.7
[M]+ 300.15021 174.4
[M]- 300.15131 174.4
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.