CID 49227

Sodium 5-(butylthiomethyl)-1,5-dimethylbarbiturate

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₃S

SMILES

CCCCSCC1(C(=O)NC(=O)N(C1=O)C)C

InChI

InChI=1S/C11H18N2O3S/c1-4-5-6-17-7-11(2)8(14)12-10(16)13(3)9(11)15/h4-7H2,1-3H3,(H,12,14,16)

InChIKey

DSLZXYJPCWKQGD-UHFFFAOYSA-N

Compound name

5-(butylsulfanylmethyl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.10382 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.111096	155.2
[M+Na]+	281.093038	163.3
[M-H]-	257.096544	154.6
[M+NH4]+	276.137643	171.8
[M+K]+	297.066978	159.6
[M+H-H2O]+	241.101080	149.7
[M+HCOO]-	303.102021	166.6
[M+CH3COO]-	317.117671	192.9
[M+Na-2H]-	279.078486	155.0
[M]+	258.10327142	157.1
[M]-	258.10436858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.