CID 13041248

19666-40-1

Structural Information

Molecular Formula

C₉H₁₀ClN₃O

SMILES

C1=CC2=NN(C(=O)N2C=C1)CCCCl

InChI

InChI=1S/C9H10ClN3O/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-2,4,6H,3,5,7H2

InChIKey

AKJMURFKRBVTGJ-UHFFFAOYSA-N

Compound name

2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 211.05124 Da
Monoisotopic Mass: 1.2
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]+	212.05852	140.9
[M+Na]+	234.04046	156.2
[M+NH4]+	229.08506	149.0
[M+K]+	250.01440	150.3
[M-H]-	210.04396	141.5
[M+Na-2H]-	232.02591	147.8
[M]+	211.05069	143.5
[M]-	211.05179	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe