CID 3034547

Theophylline, 8-(3-pyridylmethyl)thio-6-thio-

Structural Information

Molecular Formula
C13H13N5OS2
SMILES
CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCC3=CN=CC=C3
InChI
InChI=1S/C13H13N5OS2/c1-17-10-9(11(20)18(2)13(17)19)15-12(16-10)21-7-8-4-3-5-14-6-8/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
QWBLDCDLJHPULD-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

319.05615 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06343 171.7
[M+Na]+ 342.04537 187.3
[M+NH4]+ 337.08997 178.4
[M+K]+ 358.01931 178.0
[M-H]- 318.04887 173.4
[M+Na-2H]- 340.03082 177.0
[M]+ 319.05560 175.4
[M]- 319.05670 175.4
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

patents stripe