CID 401178

Nsc714379

Structural Information

Molecular Formula
C20H13ClN4
SMILES
C1=CC=C(C=C1)CN2C(=NC3=C2N=CN=C3Cl)C#CC4=CC=CC=C4
InChI
InChI=1S/C20H13ClN4/c21-19-18-20(23-14-22-19)25(13-16-9-5-2-6-10-16)17(24-18)12-11-15-7-3-1-4-8-15/h1-10,14H,13H2
InChIKey
DHPCMGNWYIOGCT-UHFFFAOYSA-N
Compound name
9-benzyl-6-chloro-8-(2-phenylethynyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

344.0829 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09018 182.0
[M+Na]+ 367.07212 195.1
[M-H]- 343.07562 182.8
[M+NH4]+ 362.11672 190.7
[M+K]+ 383.04606 182.5
[M+H-H2O]+ 327.08016 163.2
[M+HCOO]- 389.08110 191.0
[M+CH3COO]- 403.09675 189.6
[M+Na-2H]- 365.05757 184.7
[M]+ 344.08235 178.6
[M]- 344.08345 178.6
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

patents stripe