CID 23654261

Chembl473140

Structural Information

Molecular Formula

C₁₆H₁₁N₃O₂S

SMILES

C1=CC=C2C(=C1)C=C(C(=O)O2)CSC3=NC4=C(N3)C=CC=N4

InChI

InChI=1S/C16H11N3O2S/c20-15-11(8-10-4-1-2-6-13(10)21-15)9-22-16-18-12-5-3-7-17-14(12)19-16/h1-8H,9H2,(H,17,18,19)

InChIKey

UOWZIWMAGYVBMA-UHFFFAOYSA-N

Compound name

3-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 309.0572 Da
Monoisotopic Mass: 3.1
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]+	310.064476	166.6
[M+Na]+	332.046418	179.6
[M-H]-	308.049924	172.0
[M+NH4]+	327.091023	180.2
[M+K]+	348.020358	173.4
[M+H-H2O]+	292.054460	158.7
[M+HCOO]-	354.055401	181.8
[M+CH3COO]-	368.071051	178.6
[M+Na-2H]-	330.031866	172.8
[M]+	309.05665142	172.2
[M]-	309.05774858	172.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.