CID 16729518

Chembl246761

Structural Information

Molecular Formula

C₁₁H₁₂N₄S

SMILES

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

InChI

InChI=1S/C11H12N4S/c1-3-5-15-10-9(7-14-15)11(13-8-12-10)16-6-4-2/h3-4,7-8H,1-2,5-6H2

InChIKey

IUTDHXJURWOHPW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 232.07826 Da
Monoisotopic Mass: 2.0
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]+	233.08554	150.6
[M+Na]+	255.06748	163.1
[M-H]-	231.07098	150.7
[M+NH4]+	250.11208	167.4
[M+K]+	271.04142	157.3
[M+H-H2O]+	215.07552	142.8
[M+HCOO]-	277.07646	166.8
[M+CH3COO]-	291.09211	163.1
[M+Na-2H]-	253.05293	154.1
[M]+	232.07771	156.0
[M]-	232.07881	156.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.