CID 664478

1,3-dimethyl-7-(4-methylbenzyl)-8-(propylthio)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C18H22N4O2S
SMILES
CCCSC1=NC2=C(N1CC3=CC=C(C=C3)C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C18H22N4O2S/c1-5-10-25-17-19-15-14(16(23)21(4)18(24)20(15)3)22(17)11-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3
InChIKey
HTVQQOPIPCYOMJ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

358.14636 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15364 186.1
[M+Na]+ 381.13558 200.4
[M-H]- 357.13908 190.6
[M+NH4]+ 376.18018 198.4
[M+K]+ 397.10952 193.1
[M+H-H2O]+ 341.14362 177.4
[M+HCOO]- 403.14456 201.4
[M+CH3COO]- 417.16021 216.6
[M+Na-2H]- 379.12103 184.9
[M]+ 358.14581 195.9
[M]- 358.14691 195.9
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.