CID 16729526

Chembl247582

Structural Information

Molecular Formula

C₁₀H₉N₅S

SMILES

C=CCSC1=NC=NC2=C1C=NN2CC#N

InChI

InChI=1S/C10H9N5S/c1-2-5-16-10-8-6-14-15(4-3-11)9(8)12-7-13-10/h2,6-7H,1,4-5H2

InChIKey

KNOFGYHXOOVAJQ-UHFFFAOYSA-N

Compound name

2-(4-prop-2-enylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 231.05786 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	232.06514	148.7
[M+Na]+	254.04708	161.8
[M-H]-	230.05058	147.8
[M+NH4]+	249.09168	163.2
[M+K]+	270.02102	156.8
[M+H-H2O]+	214.05512	133.6
[M+HCOO]-	276.05606	161.3
[M+CH3COO]-	290.07171	159.4
[M+Na-2H]-	252.03253	152.3
[M]+	231.05731	148.3
[M]-	231.05841	148.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.