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]+ 257.09545 155.9
[M+Na]+ 279.07739 162.9
[M-H]- 255.08089 153.4
[M+NH4]+ 274.12199 171.3
[M+K]+ 295.05133 157.6
[M+H-H2O]+ 239.08543 150.3
[M+HCOO]- 301.08637 165.9
[M+CH3COO]- 315.10202 188.4
[M+Na-2H]- 277.06284 155.7
[M]+ 256.08762 154.8
[M]- 256.08872 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.