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	127.2
[M+Na]+	178.99825	141.3
[M+NH4]+	174.04285	135.5
[M+K]+	194.97219	134.8
[M-H]-	155.00175	128.0
[M+Na-2H]-	176.98370	135.1
[M]+	156.00848	129.6
[M]-	156.00958	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe