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]+ 243.07979 151.7
[M+Na]+ 265.06173 159.2
[M-H]- 241.06523 149.5
[M+NH4]+ 260.10633 167.8
[M+K]+ 281.03567 154.2
[M+H-H2O]+ 225.06977 146.4
[M+HCOO]- 287.07071 162.1
[M+CH3COO]- 301.08636 185.4
[M+Na-2H]- 263.04718 152.1
[M]+ 242.07196 150.3
[M]- 242.07306 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.