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]+ 381.078256 185.1
[M+Na]+ 403.060198 199.0
[M-H]- 379.063704 188.0
[M+NH4]+ 398.104803 196.2
[M+K]+ 419.034138 191.0
[M+H-H2O]+ 363.068240 177.0
[M+HCOO]- 425.069181 195.1
[M+CH3COO]- 439.084831 195.6
[M+Na-2H]- 401.045646 185.1
[M]+ 380.07043142 195.2
[M]- 380.07152858 195.2
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.