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 168.2
[M+Na]+ 325.07296 182.3
[M-H]- 301.07646 171.4
[M+NH4]+ 320.11756 181.7
[M+K]+ 341.04690 175.0
[M+H-H2O]+ 285.08100 160.2
[M+HCOO]- 347.08194 183.6
[M+CH3COO]- 361.09759 180.1
[M+Na-2H]- 323.05841 170.2
[M]+ 302.08319 174.2
[M]- 302.08429 174.2
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.