CID 16729561

Chembl246181

Structural Information

Molecular Formula
C9H6N6S
SMILES
C1=NN(C2=C1C(=NC=N2)SCC#N)CC#N
InChI
InChI=1S/C9H6N6S/c10-1-3-15-8-7(5-14-15)9(13-6-12-8)16-4-2-11/h5-6H,3-4H2
InChIKey
DHEMSAJQXAEELZ-UHFFFAOYSA-N
Compound name
2-[4-(cyanomethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.03746 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04474 154.9
[M+Na]+ 253.02668 166.2
[M-H]- 229.03018 154.4
[M+NH4]+ 248.07128 165.0
[M+K]+ 269.00062 162.7
[M+H-H2O]+ 213.03472 136.9
[M+HCOO]- 275.03566 161.6
[M+CH3COO]- 289.05131 161.6
[M+Na-2H]- 251.01213 156.5
[M]+ 230.03691 149.8
[M]- 230.03801 149.8
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.