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 193.4
[M+Na]+ 417.07586 210.0
[M+NH4]+ 412.12046 199.4
[M+K]+ 433.04980 201.7
[M-H]- 393.07936 195.2
[M+Na-2H]- 415.06131 198.4
[M]+ 394.08609 197.1
[M]- 394.08719 197.1
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.