CID 12163360

4,6-dichloro-pyrimidine-5-carbonyl chloride

Structural Information

Molecular Formula

C₅HCl₃N₂O

SMILES

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

InChI

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

InChIKey

RXNNHSKCCHGJQM-UHFFFAOYSA-N

Compound name

4,6-dichloropyrimidine-5-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 188
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

No literature data available for this compound.

Patent stripe

patents stripe