CID 48450

Sodium 1,5-dimethyl-5-(ethylthiomethyl)barbiturate

Structural Information

Molecular Formula
C9H14N2O3S
SMILES
CCSCC1(C(=O)NC(=O)N(C1=O)C)C
InChI
InChI=1S/C9H14N2O3S/c1-4-15-5-9(2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
InChIKey
RUSPENDRONPBFD-UHFFFAOYSA-N
Compound name
5-(ethylsulfanylmethyl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.07251 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.07979 146.8
[M+Na]+ 253.06173 155.7
[M-H]- 229.06523 146.6
[M+NH4]+ 248.10633 164.5
[M+K]+ 269.03567 152.5
[M+H-H2O]+ 213.06977 141.7
[M+HCOO]- 275.07071 158.8
[M+CH3COO]- 289.08636 186.9
[M+Na-2H]- 251.04718 147.5
[M]+ 230.07196 148.0
[M]- 230.07306 148.0
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.