CID 16729555

Chembl246358

Structural Information

Molecular Formula

C₁₁H₁₁N₅S

SMILES

C=CCCSC1=NC=NC2=C1C=NN2CC#N

InChI

InChI=1S/C11H11N5S/c1-2-3-6-17-11-9-7-15-16(5-4-12)10(9)13-8-14-11/h2,7-8H,1,3,5-6H2

InChIKey

HHXLOZYANSNFPM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.07352 Da
Monoisotopic Mass: 1.6
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]+	246.08080	152.4
[M+Na]+	268.06274	165.1
[M-H]-	244.06624	151.3
[M+NH4]+	263.10734	166.4
[M+K]+	284.03668	159.9
[M+H-H2O]+	228.07078	137.1
[M+HCOO]-	290.07172	164.7
[M+CH3COO]-	304.08737	162.7
[M+Na-2H]-	266.04819	155.5
[M]+	245.07297	152.3
[M]-	245.07407	152.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.