CID 16729513

Chembl245596

Structural Information

Molecular Formula

C₁₁H₁₀N₄S

SMILES

C=CCN1C2=C(C=N1)C(=NC=N2)SCC#C

InChI

InChI=1S/C11H10N4S/c1-3-5-15-10-9(7-14-15)11(13-8-12-10)16-6-4-2/h2-3,7-8H,1,5-6H2

InChIKey

OPYUOHWSVDPRIV-UHFFFAOYSA-N

Compound name

1-prop-2-enyl-4-prop-2-ynylsulfanylpyrazolo[3,4-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 230.06262 Da
Monoisotopic Mass: 1.5
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]+	231.06990	149.4
[M+Na]+	253.05184	162.8
[M-H]-	229.05534	147.4
[M+NH4]+	248.09644	163.8
[M+K]+	269.02578	156.9
[M+H-H2O]+	213.05988	134.9
[M+HCOO]-	275.06082	159.7
[M+CH3COO]-	289.07647	159.8
[M+Na-2H]-	251.03729	151.6
[M]+	230.06207	148.5
[M]-	230.06317	148.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.