CID 12318813

3-(2,4-dichlorobenzoyl)pyridine

Structural Information

Molecular Formula

C₁₂H₇Cl₂NO

SMILES

C1=CC(=CN=C1)C(=O)C2=C(C=C(C=C2)Cl)Cl

InChI

InChI=1S/C12H7Cl2NO/c13-9-3-4-10(11(14)6-9)12(16)8-2-1-5-15-7-8/h1-7H

InChIKey

PXZZSHUYULFXEM-UHFFFAOYSA-N

Compound name

(2,4-dichlorophenyl)-pyridin-3-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 250.99046 Da
Monoisotopic Mass: 3.5
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]+	251.99774	148.2
[M+Na]+	273.97968	158.7
[M-H]-	249.98318	153.1
[M+NH4]+	269.02428	165.2
[M+K]+	289.95362	152.4
[M+H-H2O]+	233.98772	141.8
[M+HCOO]-	295.98866	161.6
[M+CH3COO]-	310.00431	161.0
[M+Na-2H]-	271.96513	153.6
[M]+	250.98991	151.3
[M]-	250.99101	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe