CID 470294

9-benzyl-2-(2-phenylethynyl)purine

Structural Information

Molecular Formula
C20H14N4
SMILES
C1=CC=C(C=C1)CN2C=NC3=CN=C(N=C32)C#CC4=CC=CC=C4
InChI
InChI=1S/C20H14N4/c1-3-7-16(8-4-1)11-12-19-21-13-18-20(23-19)24(15-22-18)14-17-9-5-2-6-10-17/h1-10,13,15H,14H2
InChIKey
VOSGMKXVUBHCRC-UHFFFAOYSA-N
Compound name
9-benzyl-2-(2-phenylethynyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.12186 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12914 175.4
[M+Na]+ 333.11108 187.0
[M-H]- 309.11458 176.2
[M+NH4]+ 328.15568 184.4
[M+K]+ 349.08502 175.6
[M+H-H2O]+ 293.11912 156.6
[M+HCOO]- 355.12006 188.7
[M+CH3COO]- 369.13571 183.2
[M+Na-2H]- 331.09653 179.4
[M]+ 310.12131 169.8
[M]- 310.12241 169.8
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.