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]+ 359.153636 186.1
[M+Na]+ 381.135578 200.4
[M-H]- 357.139084 190.6
[M+NH4]+ 376.180183 198.4
[M+K]+ 397.109518 193.1
[M+H-H2O]+ 341.143620 177.4
[M+HCOO]- 403.144561 201.4
[M+CH3COO]- 417.160211 216.6
[M+Na-2H]- 379.121026 184.9
[M]+ 358.14581142 195.9
[M]- 358.14690858 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.