CID 747947

8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione

Structural Information

Molecular Formula
C14H14N4O2S
SMILES
CN1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C14H14N4O2S/c1-17-10-11(18(2)13(20)16-12(10)19)15-14(17)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,19,20)
InChIKey
QHTLERFLGQXGHQ-UHFFFAOYSA-N
Compound name
8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

302.08374 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.09102 169.2
[M+Na]+ 325.07296 185.0
[M+NH4]+ 320.11756 175.7
[M+K]+ 341.04690 177.7
[M-H]- 301.07646 170.9
[M+Na-2H]- 323.05841 175.4
[M]+ 302.08319 172.4
[M]- 302.08429 172.4
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.