CID 49267

Barbituric acid, 5-ethyl-5-(1-propylbutyl)-, sodium salt

Structural Information

Molecular Formula
C13H22N2O3
SMILES
CCCC(CCC)C1(C(=O)NC(=O)NC1=O)CC
InChI
InChI=1S/C13H22N2O3/c1-4-7-9(8-5-2)13(6-3)10(16)14-12(18)15-11(13)17/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKey
BASIAAKVNIQYKT-UHFFFAOYSA-N
Compound name
5-ethyl-5-heptan-4-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.16304 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.170316 160.1
[M+Na]+ 277.152258 166.1
[M-H]- 253.155764 157.7
[M+NH4]+ 272.196863 175.4
[M+K]+ 293.126198 162.6
[M+H-H2O]+ 237.160300 154.2
[M+HCOO]- 299.161241 173.6
[M+CH3COO]- 313.176891 192.4
[M+Na-2H]- 275.137706 160.5
[M]+ 254.16249142 157.7
[M]- 254.16358858 157.7
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.