CID 3109630

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

Structural Information

Molecular Formula
C17H18BrClN4O2S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCCCl)CC3=CC(=CC=C3)Br
InChI
InChI=1S/C17H18BrClN4O2S/c1-22-14-13(15(24)21-16(22)25)23(10-11-5-4-6-12(18)9-11)17(20-14)26-8-3-2-7-19/h4-6,9H,2-3,7-8,10H2,1H3,(H,21,24,25)
InChIKey
QHKIEYSZJOISBX-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-8-(4-chlorobutylsulfanyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.00223 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.00951 182.7
[M+Na]+ 478.99145 199.3
[M-H]- 454.99495 188.2
[M+NH4]+ 474.03605 195.4
[M+K]+ 494.96539 183.2
[M+H-H2O]+ 438.99949 181.8
[M+HCOO]- 501.00043 191.1
[M+CH3COO]- 515.01608 195.1
[M+Na-2H]- 476.97690 184.8
[M]+ 456.00168 209.9
[M]- 456.00278 209.9
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.