CID 49254

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

Structural Information

Molecular Formula
C12H20N2O3S
SMILES
CCCCCSCC1(C(=O)NC(=O)NC1=O)CC
InChI
InChI=1S/C12H20N2O3S/c1-3-5-6-7-18-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)
InChIKey
GPTCMXLNCBJODE-UHFFFAOYSA-N
Compound name
5-ethyl-5-(pentylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.11948 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12676 165.3
[M+Na]+ 295.10870 173.5
[M+NH4]+ 290.15330 171.6
[M+K]+ 311.08264 164.7
[M-H]- 271.11220 163.2
[M+Na-2H]- 293.09415 166.9
[M]+ 272.11893 166.0
[M]- 272.12003 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.