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]+ 269.09545 158.7
[M+Na]+ 291.07739 165.3
[M-H]- 267.08089 156.2
[M+NH4]+ 286.12199 173.6
[M+K]+ 307.05133 159.8
[M+H-H2O]+ 251.08543 153.3
[M+HCOO]- 313.08637 167.6
[M+CH3COO]- 327.10202 191.5
[M+Na-2H]- 289.06284 157.2
[M]+ 268.08762 156.7
[M]- 268.08872 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.