CID 48572

Barbituric acid, 5-(allylthiomethyl)-5-ethyl-, sodium salt

Structural Information

Molecular Formula
C10H14N2O3S
SMILES
CCC1(C(=O)NC(=O)NC1=O)CSCC=C
InChI
InChI=1S/C10H14N2O3S/c1-3-5-16-6-10(4-2)7(13)11-9(15)12-8(10)14/h3H,1,4-6H2,2H3,(H2,11,12,13,14,15)
InChIKey
RZQIQKCJXWIXCQ-UHFFFAOYSA-N
Compound name
5-ethyl-5-(prop-2-enylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.07251 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.079786 151.7
[M+Na]+ 265.061728 159.2
[M-H]- 241.065234 149.5
[M+NH4]+ 260.106333 167.8
[M+K]+ 281.035668 154.2
[M+H-H2O]+ 225.069770 146.4
[M+HCOO]- 287.070711 162.1
[M+CH3COO]- 301.086361 185.4
[M+Na-2H]- 263.047176 152.1
[M]+ 242.07196142 150.3
[M]- 242.07305858 150.3
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.