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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07875 167.5
[M+Na]+ 335.06069 181.3
[M-H]- 311.06419 171.2
[M+NH4]+ 330.10529 181.9
[M+K]+ 351.03463 175.9
[M+H-H2O]+ 295.06873 162.5
[M+HCOO]- 357.06967 176.3
[M+CH3COO]- 371.08532 179.1
[M+Na-2H]- 333.04614 164.3
[M]+ 312.07092 173.0
[M]- 312.07202 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.