CID 98503

4-(4-chlorobenzoyl)pyridine

Structural Information

Molecular Formula

C₁₂H₈ClNO

SMILES

C1=CC(=CC=C1C(=O)C2=CC=NC=C2)Cl

InChI

InChI=1S/C12H8ClNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H

InChIKey

YMTFKKLFLLAFNI-UHFFFAOYSA-N

Compound name

(4-chlorophenyl)-pyridin-4-ylmethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 97
Patents: 217.02943 Da
Monoisotopic Mass: 2.4
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]+	218.036706	143.0
[M+Na]+	240.018648	152.2
[M-H]-	216.022154	148.4
[M+NH4]+	235.063253	160.7
[M+K]+	255.992588	147.2
[M+H-H2O]+	200.026690	135.9
[M+HCOO]-	262.027631	161.6
[M+CH3COO]-	276.043281	185.6
[M+Na-2H]-	238.004096	149.9
[M]+	217.02888142	144.5
[M]-	217.02997858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe