CID 84650482

1-(5-chloropyrimidin-4-yl)ethan-1-one

Structural Information

Molecular Formula

C₆H₅ClN₂O

SMILES

CC(=O)C1=NC=NC=C1Cl

InChI

InChI=1S/C6H5ClN2O/c1-4(10)6-5(7)2-8-3-9-6/h2-3H,1H3

InChIKey

FELGWROPCDFJEL-UHFFFAOYSA-N

Compound name

1-(5-chloropyrimidin-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.00903 Da
Monoisotopic Mass: 0.8
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]+	157.01631	125.7
[M+Na]+	178.99825	136.1
[M-H]-	155.00175	126.9
[M+NH4]+	174.04285	145.0
[M+K]+	194.97219	133.2
[M+H-H2O]+	139.00629	119.6
[M+HCOO]-	201.00723	143.4
[M+CH3COO]-	215.02288	174.6
[M+Na-2H]-	176.98370	133.3
[M]+	156.00848	127.8
[M]-	156.00958	127.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.