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 167.5
[M+Na]+ 323.13998 173.9
[M-H]- 299.14348 166.3
[M+NH4]+ 318.18458 182.2
[M+K]+ 339.11392 170.1
[M+H-H2O]+ 283.14802 161.6
[M+HCOO]- 345.14896 176.8
[M+CH3COO]- 359.16461 202.7
[M+Na-2H]- 321.12543 164.9
[M]+ 300.15021 169.8
[M]- 300.15131 169.8
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.