CID 49174

5-sec-butyl-5-(butylthiomethyl)barbituric acid sodium salt

Structural Information

Molecular Formula
C13H22N2O3S
SMILES
CCCCSCC1(C(=O)NC(=O)NC1=O)C(C)CC
InChI
InChI=1S/C13H22N2O3S/c1-4-6-7-19-8-13(9(3)5-2)10(16)14-12(18)15-11(13)17/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKey
BERVIHMQTXEWGU-UHFFFAOYSA-N
Compound name
5-butan-2-yl-5-(butylsulfanylmethyl)-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.14238 165.0
[M+Na]+ 309.12432 170.6
[M-H]- 285.12782 162.2
[M+NH4]+ 304.16892 179.3
[M+K]+ 325.09826 166.1
[M+H-H2O]+ 269.13236 159.3
[M+HCOO]- 331.13330 173.2
[M+CH3COO]- 345.14895 196.1
[M+Na-2H]- 307.10977 163.0
[M]+ 286.13455 164.8
[M]- 286.13565 164.8
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.