CID 16729565

Chembl393658

Structural Information

Molecular Formula

C₁₈H₁₅N₅S

SMILES

C1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)SCC4=CN=CC=C4

InChI

InChI=1S/C18H15N5S/c1-2-5-14(6-3-1)11-23-17-16(10-22-23)18(21-13-20-17)24-12-15-7-4-8-19-9-15/h1-10,13H,11-12H2

InChIKey

YFEJBJOFUWTZLA-UHFFFAOYSA-N

Compound name

1-benzyl-4-(pyridin-3-ylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 333.10483 Da
Monoisotopic Mass: 3.0
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]+	334.112106	175.8
[M+Na]+	356.094048	187.5
[M-H]-	332.097554	180.7
[M+NH4]+	351.138653	186.1
[M+K]+	372.067988	179.1
[M+H-H2O]+	316.102090	164.9
[M+HCOO]-	378.103031	190.8
[M+CH3COO]-	392.118681	186.2
[M+Na-2H]-	354.079496	180.6
[M]+	333.10428142	180.0
[M]-	333.10537858	180.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.