CID 747947

8-(benzylthio)-3,7-dimethyl-1h-purine-2,6(3h,7h)-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]+ 303.091016 168.2
[M+Na]+ 325.072958 182.3
[M-H]- 301.076464 171.4
[M+NH4]+ 320.117563 181.7
[M+K]+ 341.046898 175.0
[M+H-H2O]+ 285.081000 160.2
[M+HCOO]- 347.081941 183.6
[M+CH3COO]- 361.097591 180.1
[M+Na-2H]- 323.058406 170.2
[M]+ 302.08319142 174.2
[M]- 302.08428858 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.