CID 48517

5-allyl-5-(1-(allylthio)ethyl)barbituric acid sodium salt

Structural Information

Molecular Formula
C12H16N2O3S
SMILES
CC(C1(C(=O)NC(=O)NC1=O)CC=C)SCC=C
InChI
InChI=1S/C12H16N2O3S/c1-4-6-12(8(3)18-7-5-2)9(15)13-11(17)14-10(12)16/h4-5,8H,1-2,6-7H2,3H3,(H2,13,14,15,16,17)
InChIKey
BFONMIVOGYMAJZ-UHFFFAOYSA-N
Compound name
5-prop-2-enyl-5-(1-prop-2-enylsulfanylethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.08817 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.095446 158.7
[M+Na]+ 291.077388 165.3
[M-H]- 267.080894 156.2
[M+NH4]+ 286.121993 173.6
[M+K]+ 307.051328 159.8
[M+H-H2O]+ 251.085430 153.3
[M+HCOO]- 313.086371 167.6
[M+CH3COO]- 327.102021 191.5
[M+Na-2H]- 289.062836 157.2
[M]+ 268.08762142 156.7
[M]- 268.08871858 156.7
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.