CID 166635070

Chembl5090828

Structural Information

Molecular Formula

C₁₂H₁₈N₄O₆S

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)S(=O)(=O)C)COCCOC

InChI

InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3

InChIKey

DXEGZURWZZHACR-UHFFFAOYSA-N

Compound name

7-(2-methoxyethoxymethyl)-1,3-dimethyl-8-methylsulfonylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 346.0947 Da
Monoisotopic Mass: -1.1
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]+	347.101976	176.2
[M+Na]+	369.083918	190.1
[M-H]-	345.087424	177.8
[M+NH4]+	364.128523	188.6
[M+K]+	385.057858	186.8
[M+H-H2O]+	329.091960	169.5
[M+HCOO]-	391.092901	191.5
[M+CH3COO]-	405.108551	209.6
[M+Na-2H]-	367.069366	178.4
[M]+	346.09415142	189.6
[M]-	346.09524858	189.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.