CID 16729541

Chembl393459

Structural Information

Molecular Formula

C₁₁H₁₄N₄S

SMILES

CCCSC1=NC=NC2=C1C=NN2CC=C

InChI

InChI=1S/C11H14N4S/c1-3-5-15-10-9(7-14-15)11(13-8-12-10)16-6-4-2/h3,7-8H,1,4-6H2,2H3

InChIKey

QEXMSHWLLDGZLA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 234.09392 Da
Monoisotopic Mass: 2.2
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]+	235.10120	151.2
[M+Na]+	257.08314	163.4
[M-H]-	233.08664	151.3
[M+NH4]+	252.12774	168.0
[M+K]+	273.05708	158.2
[M+H-H2O]+	217.09118	143.4
[M+HCOO]-	279.09212	167.3
[M+CH3COO]-	293.10777	163.6
[M+Na-2H]-	255.06859	154.7
[M]+	234.09337	157.3
[M]-	234.09447	157.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.