CID 3113165

7-(2-chlorobenzyl)-3-methyl-8-(octylsulfanyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C21H27ClN4O2S
SMILES
CCCCCCCCSC1=NC2=C(N1CC3=CC=CC=C3Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C21H27ClN4O2S/c1-3-4-5-6-7-10-13-29-21-23-18-17(19(27)24-20(28)25(18)2)26(21)14-15-11-8-9-12-16(15)22/h8-9,11-12H,3-7,10,13-14H2,1-2H3,(H,24,27,28)
InChIKey
OBMOPEXYBWIAME-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-3-methyl-8-octylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.15433 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.16161 203.5
[M+Na]+ 457.14355 215.4
[M-H]- 433.14705 205.5
[M+NH4]+ 452.18815 212.5
[M+K]+ 473.11749 205.7
[M+H-H2O]+ 417.15159 194.5
[M+HCOO]- 479.15253 211.7
[M+CH3COO]- 493.16818 225.0
[M+Na-2H]- 455.12900 201.0
[M]+ 434.15378 213.9
[M]- 434.15488 213.9
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.