CID 393169

Nsc 694623

Structural Information

Molecular Formula

C₁₆H₁₆N₂OS

SMILES

CCCCC1=CC=C(C=C1)N2C(=O)C3=C(S2)N=CC=C3

InChI

InChI=1S/C16H16N2OS/c1-2-3-5-12-7-9-13(10-8-12)18-16(19)14-6-4-11-17-15(14)20-18/h4,6-11H,2-3,5H2,1H3

InChIKey

XNGPPEMGIZDPGJ-UHFFFAOYSA-N

Compound name

2-(4-butylphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 284.09833 Da
Monoisotopic Mass: 4.2
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]+	285.10561	163.8
[M+Na]+	307.08755	175.8
[M-H]-	283.09105	170.0
[M+NH4]+	302.13215	181.1
[M+K]+	323.06149	169.5
[M+H-H2O]+	267.09559	156.0
[M+HCOO]-	329.09653	182.5
[M+CH3COO]-	343.11218	176.7
[M+Na-2H]-	305.07300	166.8
[M]+	284.09778	170.0
[M]-	284.09888	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe