CID 48566

Barbituric acid, 5-allyl-5-(propylthiomethyl)-, sodium salt

Structural Information

Molecular Formula
C11H16N2O3S
SMILES
CCCSCC1(C(=O)NC(=O)NC1=O)CC=C
InChI
InChI=1S/C11H16N2O3S/c1-3-5-11(7-17-6-4-2)8(14)12-10(16)13-9(11)15/h3H,1,4-7H2,2H3,(H2,12,13,14,15,16)
InChIKey
WCEAIJAZNKBHLQ-UHFFFAOYSA-N
Compound name
5-prop-2-enyl-5-(propylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.08817 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.095446 155.9
[M+Na]+ 279.077388 162.9
[M-H]- 255.080894 153.4
[M+NH4]+ 274.121993 171.3
[M+K]+ 295.051328 157.6
[M+H-H2O]+ 239.085430 150.3
[M+HCOO]- 301.086371 165.9
[M+CH3COO]- 315.102021 188.4
[M+Na-2H]- 277.062836 155.7
[M]+ 256.08762142 154.8
[M]- 256.08871858 154.8
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.