CID 90040259

2225147-01-1

Structural Information

Molecular Formula

C₆H₅ClN₂O

SMILES

C1=C(C=NC=N1)C(=O)CCl

InChI

InChI=1S/C6H5ClN2O/c7-1-6(10)5-2-8-4-9-3-5/h2-4H,1H2

InChIKey

NSFJLBDLOUORRT-UHFFFAOYSA-N

Compound name

2-chloro-1-pyrimidin-5-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 156.00903 Da
Monoisotopic Mass: 0.5
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]+	157.01631	126.1
[M+Na]+	178.99825	135.5
[M-H]-	155.00175	126.9
[M+NH4]+	174.04285	145.0
[M+K]+	194.97219	132.6
[M+H-H2O]+	139.00629	119.6
[M+HCOO]-	201.00723	143.8
[M+CH3COO]-	215.02288	173.5
[M+Na-2H]-	176.98370	134.4
[M]+	156.00848	127.8
[M]-	156.00958	127.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe