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 185.1
[M+Na]+ 403.06020 199.0
[M-H]- 379.06370 188.0
[M+NH4]+ 398.10480 196.2
[M+K]+ 419.03414 191.0
[M+H-H2O]+ 363.06824 177.0
[M+HCOO]- 425.06918 195.1
[M+CH3COO]- 439.08483 195.6
[M+Na-2H]- 401.04565 185.1
[M]+ 380.07043 195.2
[M]- 380.07153 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.