CID 819691

4,6-dichloro-5-pyrimidinecarbaldehyde

Structural Information

Molecular Formula

C₅H₂Cl₂N₂O

SMILES

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

InChI

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

InChIKey

XQSJHQXYQAUDFC-UHFFFAOYSA-N

Compound name

4,6-dichloropyrimidine-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 974
Patents: 175.95442 Da
Monoisotopic Mass: 1.6
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]+	176.96170	126.3
[M+Na]+	198.94364	138.4
[M-H]-	174.94714	127.1
[M+NH4]+	193.98824	145.4
[M+K]+	214.91758	134.0
[M+H-H2O]+	158.95168	120.9
[M+HCOO]-	220.95262	140.0
[M+CH3COO]-	234.96827	176.8
[M+Na-2H]-	196.92909	134.1
[M]+	175.95387	129.8
[M]-	175.95497	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe