CID 3120047

8-[(4-chlorobenzyl)sulfanyl]-7-hexyl-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H23ClN4O2S
SMILES
CCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C
InChI
InChI=1S/C19H23ClN4O2S/c1-3-4-5-6-11-24-15-16(23(2)18(26)22-17(15)25)21-19(24)27-12-13-7-9-14(20)10-8-13/h7-10H,3-6,11-12H2,1-2H3,(H,22,25,26)
InChIKey
PTBKHRHSIIOBKN-UHFFFAOYSA-N
Compound name
8-[(4-chlorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.12302 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13030 195.2
[M+Na]+ 429.11224 208.1
[M-H]- 405.11574 197.5
[M+NH4]+ 424.15684 205.4
[M+K]+ 445.08618 198.7
[M+H-H2O]+ 389.12028 186.5
[M+HCOO]- 451.12122 204.0
[M+CH3COO]- 465.13687 204.6
[M+Na-2H]- 427.09769 193.6
[M]+ 406.12247 204.9
[M]- 406.12357 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.