CID 262440

4-amino-1h-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

Structural Information

Molecular Formula
C6H4N6
SMILES
C1=NC2=NNC(=C2C(=N1)N)C#N
InChI
InChI=1S/C6H4N6/c7-1-3-4-5(8)9-2-10-6(4)12-11-3/h2H,(H3,8,9,10,11,12)
InChIKey
ICJGLLYLYKFWDA-UHFFFAOYSA-N
Compound name
4-amino-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

58
Patents

160.04974 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.057016 130.2
[M+Na]+ 183.038958 142.4
[M-H]- 159.042464 127.3
[M+NH4]+ 178.083563 145.1
[M+K]+ 199.012898 138.0
[M+H-H2O]+ 143.047000 114.8
[M+HCOO]- 205.047941 147.3
[M+CH3COO]- 219.063591 141.2
[M+Na-2H]- 181.024406 137.9
[M]+ 160.04919142 123.7
[M]- 160.05028858 123.7
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