CID 467619

Chembl275663

Structural Information

Molecular Formula
C20H14N4S2
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)C4=CC=CS4)C5=CC=CS5
InChI
InChI=1S/C20H14N4S2/c1-2-6-14(7-3-1)12-24-13-21-18-17(15-8-4-10-25-15)22-19(23-20(18)24)16-9-5-11-26-16/h1-11,13H,12H2
InChIKey
JELXVYSDMPITBA-UHFFFAOYSA-N
Compound name
9-benzyl-2,6-dithiophen-2-ylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.06598 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.07326 183.0
[M+Na]+ 397.05520 198.9
[M-H]- 373.05870 195.2
[M+NH4]+ 392.09980 198.3
[M+K]+ 413.02914 191.5
[M+H-H2O]+ 357.06324 176.7
[M+HCOO]- 419.06418 199.4
[M+CH3COO]- 433.07983 195.9
[M+Na-2H]- 395.04065 181.1
[M]+ 374.06543 191.1
[M]- 374.06653 191.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.