CID 6474739

Chembl354095

Structural Information

Molecular Formula
C11H8N4S
SMILES
C1=CSC(=C1)/C=C/C2=C3C(=NC=N2)N=CN3
InChI
InChI=1S/C11H8N4S/c1-2-8(16-5-1)3-4-9-10-11(14-6-12-9)15-7-13-10/h1-7H,(H,12,13,14,15)/b4-3+
InChIKey
MDVBRUNIMSBAEB-ONEGZZNKSA-N
Compound name
6-[(E)-2-thiophen-2-ylethenyl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

228.04697 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05425 147.3
[M+Na]+ 251.03619 159.9
[M-H]- 227.03969 150.1
[M+NH4]+ 246.08079 165.1
[M+K]+ 267.01013 154.1
[M+H-H2O]+ 211.04423 139.8
[M+HCOO]- 273.04517 164.6
[M+CH3COO]- 287.06082 160.2
[M+Na-2H]- 249.02164 150.5
[M]+ 228.04642 149.9
[M]- 228.04752 149.9
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.