CID 466479

9-benzylpurine-6-carbonitrile

Structural Information

Molecular Formula
C13H9N5
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=CN=C32)C#N
InChI
InChI=1S/C13H9N5/c14-6-11-12-13(16-8-15-11)18(9-17-12)7-10-4-2-1-3-5-10/h1-5,8-9H,7H2
InChIKey
HQXMFZSLTNSVRR-UHFFFAOYSA-N
Compound name
9-benzylpurine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.0858 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09308 150.8
[M+Na]+ 258.07502 163.1
[M-H]- 234.07852 151.1
[M+NH4]+ 253.11962 163.5
[M+K]+ 274.04896 155.9
[M+H-H2O]+ 218.08306 133.4
[M+HCOO]- 280.08400 167.7
[M+CH3COO]- 294.09965 161.0
[M+Na-2H]- 256.06047 157.7
[M]+ 235.08525 147.1
[M]- 235.08635 147.1
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.