CID 49182

Barbituric acid, 5-butyl-5-(ethylthiomethyl)-, sodium salt

Structural Information

Molecular Formula
C11H18N2O3S
SMILES
CCCCC1(C(=O)NC(=O)NC1=O)CSCC
InChI
InChI=1S/C11H18N2O3S/c1-3-5-6-11(7-17-4-2)8(14)12-10(16)13-9(11)15/h3-7H2,1-2H3,(H2,12,13,14,15,16)
InChIKey
OPEOMWYMOXJLLH-UHFFFAOYSA-N
Compound name
5-butyl-5-(ethylsulfanylmethyl)-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

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.111096 156.9
[M+Na]+ 281.093038 163.6
[M-H]- 257.096544 154.4
[M+NH4]+ 276.137643 172.4
[M+K]+ 297.066978 159.0
[M+H-H2O]+ 241.101080 151.3
[M+HCOO]- 303.102021 166.7
[M+CH3COO]- 317.117671 189.2
[M+Na-2H]- 279.078486 156.8
[M]+ 258.10327142 156.5
[M]- 258.10436858 156.5
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.