CID 13784112

2972-52-3

Structural Information

Molecular Formula

C₅HCl₃N₂O

SMILES

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

InChI

InChI=1S/C5HCl3N2O/c6-3-2(4(7)11)1-9-5(8)10-3/h1H

InChIKey

DZTIFMWYYHCREC-UHFFFAOYSA-N

Compound name

2,4-dichloropyrimidine-5-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 612
Patents: 209.91545 Da
Monoisotopic Mass: 2.6
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]+	210.92273	131.1
[M+Na]+	232.90467	142.6
[M-H]-	208.90817	130.8
[M+NH4]+	227.94927	148.6
[M+K]+	248.87861	137.9
[M+H-H2O]+	192.91271	126.3
[M+HCOO]-	254.91365	138.3
[M+CH3COO]-	268.92930	183.3
[M+Na-2H]-	230.89012	136.6
[M]+	209.91490	133.9
[M]-	209.91600	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe