CID 5083753

58333-27-0

Structural Information

Molecular Formula

C₇H₆ClN₃O

SMILES

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

InChI

InChI=1S/C7H6ClN3O/c8-5-11-7(12)10-4-2-1-3-6(10)9-11/h1-4H,5H2

InChIKey

XIDUXUGRIFIDPM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 183.01994 Da
Monoisotopic Mass: 0.9
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]+	184.027216	131.9
[M+Na]+	206.009158	145.4
[M-H]-	182.012664	133.2
[M+NH4]+	201.053763	151.9
[M+K]+	221.983098	140.9
[M+H-H2O]+	166.017200	124.7
[M+HCOO]-	228.018141	150.8
[M+CH3COO]-	242.033791	146.5
[M+Na-2H]-	203.994606	140.5
[M]+	183.01939142	136.8
[M]-	183.02048858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.