CID 3034550

Theophylline, 8-(tetrahydrofurfuryl)thio-6-thio-

Structural Information

Molecular Formula

C₁₂H₁₆N₄O₂S₂

SMILES

CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCC3CCCO3

InChI

InChI=1S/C12H16N4O2S2/c1-15-9-8(10(19)16(2)12(15)17)13-11(14-9)20-6-7-4-3-5-18-7/h7H,3-6H2,1-2H3,(H,13,14)

InChIKey

SXLIZCRHKYNSMR-UHFFFAOYSA-N

Compound name

1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 312.07147 Da
Monoisotopic Mass: 1.5
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]+	313.078746	167.5
[M+Na]+	335.060688	181.3
[M-H]-	311.064194	171.2
[M+NH4]+	330.105293	181.9
[M+K]+	351.034628	175.9
[M+H-H2O]+	295.068730	162.5
[M+HCOO]-	357.069671	176.3
[M+CH3COO]-	371.085321	179.1
[M+Na-2H]-	333.046136	164.3
[M]+	312.07092142	173.0
[M]-	312.07201858	173.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.