CID 12278259

60025-06-1

Structural Information

Molecular Formula

C₆H₄Cl₂N₂O

SMILES

CC(=O)C1=C(N=CN=C1Cl)Cl

InChI

InChI=1S/C6H4Cl2N2O/c1-3(11)4-5(7)9-2-10-6(4)8/h2H,1H3

InChIKey

AMOPGZSOKQKCHT-UHFFFAOYSA-N

Compound name

1-(4,6-dichloropyrimidin-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 189.97006 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]+	190.977336	130.2
[M+Na]+	212.959278	141.7
[M-H]-	188.962784	131.0
[M+NH4]+	208.003883	148.7
[M+K]+	228.933218	137.5
[M+H-H2O]+	172.967320	124.8
[M+HCOO]-	234.968261	142.7
[M+CH3COO]-	248.983911	180.6
[M+Na-2H]-	210.944726	136.4
[M]+	189.96951142	133.6
[M]-	189.97060858	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe