CID 3061713

3-benzoyl-6-chloropyridine

Structural Information

Molecular Formula

C₁₂H₈ClNO

SMILES

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

InChI

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

InChIKey

VYBSRFYWXHOQFR-UHFFFAOYSA-N

Compound name

(6-chloro-3-pyridinyl)-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 217.02943 Da
Monoisotopic Mass: 3.2
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

No literature data available for this compound.

Patent stripe

patents stripe