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]+ 259.11110 156.9
[M+Na]+ 281.09304 163.6
[M-H]- 257.09654 154.4
[M+NH4]+ 276.13764 172.4
[M+K]+ 297.06698 159.0
[M+H-H2O]+ 241.10108 151.3
[M+HCOO]- 303.10202 166.7
[M+CH3COO]- 317.11767 189.2
[M+Na-2H]- 279.07849 156.8
[M]+ 258.10327 156.5
[M]- 258.10437 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.