CID 97098

6466-14-4

Structural Information

Molecular Formula
C13H13N5OS2
SMILES
CN1C2=C(C(=O)N(C1=S)C)NC(=N2)SCC3=CC=CC=N3
InChI
InChI=1S/C13H13N5OS2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)21-7-8-5-3-4-6-14-8/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
JEQRSEYZISVMFU-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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 168.9
[M+Na]+ 342.04537 184.3
[M-H]- 318.04887 170.7
[M+NH4]+ 337.08997 181.0
[M+K]+ 358.01931 175.1
[M+H-H2O]+ 302.05341 162.1
[M+HCOO]- 364.05435 178.2
[M+CH3COO]- 378.07000 180.0
[M+Na-2H]- 340.03082 169.2
[M]+ 319.05560 174.6
[M]- 319.05670 174.6
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.