CID 3109622

7-(3-bromobenzyl)-8-(decylsulfanyl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C23H31BrN4O2S
SMILES
CCCCCCCCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C
InChI
InChI=1S/C23H31BrN4O2S/c1-3-4-5-6-7-8-9-10-14-31-23-25-20-19(21(29)26-22(30)27(20)2)28(23)16-17-12-11-13-18(24)15-17/h11-13,15H,3-10,14,16H2,1-2H3,(H,26,29,30)
InChIKey
AYWGWQUXUIAGNW-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-8-decylsulfanyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.1351 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.14238 203.8
[M+Na]+ 529.12432 216.9
[M-H]- 505.12782 208.3
[M+NH4]+ 524.16892 213.6
[M+K]+ 545.09826 200.7
[M+H-H2O]+ 489.13236 201.4
[M+HCOO]- 551.13330 214.6
[M+CH3COO]- 565.14895 233.9
[M+Na-2H]- 527.10977 203.3
[M]+ 506.13455 231.0
[M]- 506.13565 231.0
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.