CID 1071320

385387-73-5

Structural Information

Molecular Formula
C21H20N4O2S
SMILES
CC1=CC(=CC=C1)CSC2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C
InChI
InChI=1S/C21H20N4O2S/c1-14-7-6-10-16(11-14)13-28-21-22-18-17(19(26)23-20(27)24(18)2)25(21)12-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,23,26,27)
InChIKey
BGJOAPPEBMJSCK-UHFFFAOYSA-N
Compound name
7-benzyl-3-methyl-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1307 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13798 194.8
[M+Na]+ 415.11992 207.8
[M-H]- 391.12342 200.7
[M+NH4]+ 410.16452 204.1
[M+K]+ 431.09386 198.4
[M+H-H2O]+ 375.12796 184.9
[M+HCOO]- 437.12890 209.0
[M+CH3COO]- 451.14455 204.7
[M+Na-2H]- 413.10537 194.9
[M]+ 392.13015 200.7
[M]- 392.13125 200.7
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.