CID 15136787

4-chloropyrimidine-5-carbonyl chloride

Structural Information

Molecular Formula

C₅H₂Cl₂N₂O

SMILES

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

InChI

InChI=1S/C5H2Cl2N2O/c6-4-3(5(7)10)1-8-2-9-4/h1-2H

InChIKey

WSJZRPQLFKDILG-UHFFFAOYSA-N

Compound name

4-chloropyrimidine-5-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 175.95442 Da
Monoisotopic Mass: 1.7
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]+	176.96170	126.0
[M+Na]+	198.94364	136.9
[M-H]-	174.94714	126.5
[M+NH4]+	193.98824	144.7
[M+K]+	214.91758	132.9
[M+H-H2O]+	158.95168	120.5
[M+HCOO]-	220.95262	138.8
[M+CH3COO]-	234.96827	176.5
[M+Na-2H]-	196.92909	133.4
[M]+	175.95387	128.5
[M]-	175.95497	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe