CID 80222922

1-(5-chloropyridin-2-yl)butan-1-one

Structural Information

Molecular Formula

C₉H₁₀ClNO

SMILES

CCCC(=O)C1=NC=C(C=C1)Cl

InChI

InChI=1S/C9H10ClNO/c1-2-3-9(12)8-5-4-7(10)6-11-8/h4-6H,2-3H2,1H3

InChIKey

CCLBPFDHVNVILW-UHFFFAOYSA-N

Compound name

1-(5-chloro-2-pyridinyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 183.04509 Da
Monoisotopic Mass: 2.3
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]+	184.052366	135.3
[M+Na]+	206.034308	144.5
[M-H]-	182.037814	137.6
[M+NH4]+	201.078913	155.0
[M+K]+	222.008248	140.9
[M+H-H2O]+	166.042350	129.7
[M+HCOO]-	228.043291	153.5
[M+CH3COO]-	242.058941	180.9
[M+Na-2H]-	204.019756	141.3
[M]+	183.04454142	138.2
[M]-	183.04563858	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.