CID 16729551

Chembl247167

Structural Information

Molecular Formula

C₉H₁₀N₄S

SMILES

C=CCCSC1=NC=NC2=C1C=NN2

InChI

InChI=1S/C9H10N4S/c1-2-3-4-14-9-7-5-12-13-8(7)10-6-11-9/h2,5-6H,1,3-4H2,(H,10,11,12,13)

InChIKey

JEZOXVBOIDIVPU-UHFFFAOYSA-N

Compound name

4-but-3-enylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 206.06262 Da
Monoisotopic Mass: 2.1
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]+	207.069896	142.2
[M+Na]+	229.051838	154.0
[M-H]-	205.055344	140.9
[M+NH4]+	224.096443	159.2
[M+K]+	245.025778	148.5
[M+H-H2O]+	189.059880	134.8
[M+HCOO]-	251.060821	157.5
[M+CH3COO]-	265.076471	154.5
[M+Na-2H]-	227.037286	147.1
[M]+	206.06207142	145.5
[M]-	206.06316858	145.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.