CID 74858

6-cyanopurine

Structural Information

Molecular Formula
C6H3N5
SMILES
C1=NC2=NC=NC(=C2N1)C#N
InChI
InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)
InChIKey
NHYQQYMSESLQDX-UHFFFAOYSA-N
Compound name
7H-purine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

205
Patents

145.03885 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.04613 125.0
[M+Na]+ 168.02807 137.4
[M-H]- 144.03157 122.1
[M+NH4]+ 163.07267 140.8
[M+K]+ 184.00201 133.0
[M+H-H2O]+ 128.03611 109.6
[M+HCOO]- 190.03705 141.8
[M+CH3COO]- 204.05270 136.5
[M+Na-2H]- 166.01352 133.9
[M]+ 145.03830 119.7
[M]- 145.03940 119.7
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