CID 3148881

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

Structural Information

Molecular Formula
C17H19ClN4O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCOC)CC3=CC=CC=C3Cl
InChI
InChI=1S/C17H19ClN4O3S/c1-20-14-13(15(23)21(2)17(20)24)22(16(19-14)26-9-8-25-3)10-11-6-4-5-7-12(11)18/h4-7H,8-10H2,1-3H3
InChIKey
CCVFYTFMMYYHTI-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.08664 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.09392 190.1
[M+Na]+ 417.07586 204.8
[M-H]- 393.07936 194.5
[M+NH4]+ 412.12046 201.6
[M+K]+ 433.04980 197.4
[M+H-H2O]+ 377.08390 181.6
[M+HCOO]- 439.08484 201.2
[M+CH3COO]- 453.10049 219.3
[M+Na-2H]- 415.06131 189.2
[M]+ 394.08609 202.6
[M]- 394.08719 202.6
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.