CID 53402463

412018-50-9

Structural Information

Molecular Formula

C₇H₅Cl₂NO

SMILES

CC(=O)C1=C(N=C(C=C1)Cl)Cl

InChI

InChI=1S/C7H5Cl2NO/c1-4(11)5-2-3-6(8)10-7(5)9/h2-3H,1H3

InChIKey

XOEFQKGFPDZVKF-UHFFFAOYSA-N

Compound name

1-(2,6-dichloropyridin-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 188.97482 Da
Monoisotopic Mass: 2.5
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]+	189.98210	130.7
[M+Na]+	211.96404	141.9
[M-H]-	187.96754	133.0
[M+NH4]+	207.00864	150.7
[M+K]+	227.93798	137.4
[M+H-H2O]+	171.97208	126.4
[M+HCOO]-	233.97302	144.3
[M+CH3COO]-	247.98867	180.8
[M+Na-2H]-	209.94949	136.4
[M]+	188.97427	134.1
[M]-	188.97537	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe