CID 646416

8-((2-chlorobenzyl)thio)-7-(2-methoxyethyl)-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C16H17ClN4O3S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3Cl)CCOC
InChI
InChI=1S/C16H17ClN4O3S/c1-20-13-12(14(22)19-15(20)23)21(7-8-24-2)16(18-13)25-9-10-5-3-4-6-11(10)17/h3-6H,7-9H2,1-2H3,(H,19,22,23)
InChIKey
REBXJOJFWIHDHU-UHFFFAOYSA-N
Compound name
8-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

380.07098 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.07826 188.2
[M+Na]+ 403.06020 204.2
[M+NH4]+ 398.10480 194.0
[M+K]+ 419.03414 196.3
[M-H]- 379.06370 189.5
[M+Na-2H]- 401.04565 193.3
[M]+ 380.07043 191.6
[M]- 380.07153 191.6
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.