CID 48750

5-ethyl-5-(hexylthiomethyl)barbituric acid sodium salt

Structural Information

Molecular Formula
C13H22N2O3S
SMILES
CCCCCCSCC1(C(=O)NC(=O)NC1=O)CC
InChI
InChI=1S/C13H22N2O3S/c1-3-5-6-7-8-19-9-13(4-2)10(16)14-12(18)15-11(13)17/h3-9H2,1-2H3,(H2,14,15,16,17,18)
InChIKey
OQDQWXDENSTGST-UHFFFAOYSA-N
Compound name
5-ethyl-5-(hexylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1351 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.142376 165.1
[M+Na]+ 309.124318 170.9
[M-H]- 285.127824 162.2
[M+NH4]+ 304.168923 179.4
[M+K]+ 325.098258 165.8
[M+H-H2O]+ 269.132360 159.1
[M+HCOO]- 331.133301 174.2
[M+CH3COO]- 345.148951 195.2
[M+Na-2H]- 307.109766 164.0
[M]+ 286.13455142 165.4
[M]- 286.13564858 165.4
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.