CID 53402681

1260902-17-7

Structural Information

Molecular Formula

C₇H₅Cl₂NO

SMILES

CC(=O)C1=C(C=CC(=N1)Cl)Cl

InChI

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

InChIKey

NTDFYBQMWYPYNR-UHFFFAOYSA-N

Compound name

1-(3,6-dichloro-2-pyridinyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 188.97482 Da
Monoisotopic Mass: 1.8
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]+	189.982096	130.7
[M+Na]+	211.964038	141.9
[M-H]-	187.967544	133.0
[M+NH4]+	207.008643	150.7
[M+K]+	227.937978	137.4
[M+H-H2O]+	171.972080	126.4
[M+HCOO]-	233.973021	144.3
[M+CH3COO]-	247.988671	180.8
[M+Na-2H]-	209.949486	136.4
[M]+	188.97427142	134.1
[M]-	188.97536858	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe