CID 416252

61889-48-3

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)C(=O)CCl

InChI

InChI=1S/C7H6ClNO/c8-4-7(10)6-2-1-3-9-5-6/h1-3,5H,4H2

InChIKey

RVOFYCMAWQUUEI-UHFFFAOYSA-N

Compound name

2-chloro-1-pyridin-3-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1998
Patents: 155.0138 Da
Monoisotopic Mass: 1.1
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]+	156.02108	126.5
[M+Na]+	178.00302	135.6
[M-H]-	154.00652	128.8
[M+NH4]+	173.04762	146.9
[M+K]+	193.97696	132.5
[M+H-H2O]+	138.01106	121.1
[M+HCOO]-	200.01200	145.3
[M+CH3COO]-	214.02765	173.8
[M+Na-2H]-	175.98847	134.3
[M]+	155.01325	128.2
[M]-	155.01435	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe