CID 13989292

16019-33-3

Structural Information

Molecular Formula

C₆H₄Cl₂N₂O

SMILES

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

InChI

InChI=1S/C6H4Cl2N2O/c7-5-4(1-2-11)6(8)10-3-9-5/h2-3H,1H2

InChIKey

QEBITPOSBYZLCY-UHFFFAOYSA-N

Compound name

2-(4,6-dichloropyrimidin-5-yl)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 386
Patents: 189.97006 Da
Monoisotopic Mass: 1.5
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]+	190.977336	130.9
[M+Na]+	212.959278	142.6
[M-H]-	188.962784	131.5
[M+NH4]+	208.003883	149.5
[M+K]+	228.933218	138.0
[M+H-H2O]+	172.967320	125.3
[M+HCOO]-	234.968261	144.3
[M+CH3COO]-	248.983911	179.8
[M+Na-2H]-	210.944726	138.1
[M]+	189.96951142	134.8
[M]-	189.97060858	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe