CID 97099

6466-15-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
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

No patent data available for this compound.