CID 16729522

Chembl247385

Structural Information

Molecular Formula

C₁₀H₁₂N₄OS

SMILES

C=CCSC1=NC=NC2=C1C=NN2CCO

InChI

InChI=1S/C10H12N4OS/c1-2-5-16-10-8-6-13-14(3-4-15)9(8)11-7-12-10/h2,6-7,15H,1,3-5H2

InChIKey

UIVZPUHBUNDYPK-UHFFFAOYSA-N

Compound name

2-(4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 236.07318 Da
Monoisotopic Mass: 0.5
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]+	237.080456	150.4
[M+Na]+	259.062398	162.3
[M-H]-	235.065904	149.3
[M+NH4]+	254.107003	166.3
[M+K]+	275.036338	157.0
[M+H-H2O]+	219.070440	142.9
[M+HCOO]-	281.071381	165.5
[M+CH3COO]-	295.087031	162.3
[M+Na-2H]-	257.047846	154.1
[M]+	236.07263142	155.7
[M]-	236.07372858	155.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.