CID 23525634

4295-02-7

Structural Information

Molecular Formula

C₁₁H₈ClNO

SMILES

CC(=O)C1=CC(=NC2=CC=CC=C21)Cl

InChI

InChI=1S/C11H8ClNO/c1-7(14)9-6-11(12)13-10-5-3-2-4-8(9)10/h2-6H,1H3

InChIKey

LWPVNBQEUBWMPO-UHFFFAOYSA-N

Compound name

1-(2-chloroquinolin-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 205.02943 Da
Monoisotopic Mass: 2.8
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]+	206.03671	139.1
[M+Na]+	228.01865	149.8
[M-H]-	204.02215	142.7
[M+NH4]+	223.06325	159.1
[M+K]+	243.99259	145.1
[M+H-H2O]+	188.02669	133.3
[M+HCOO]-	250.02763	156.5
[M+CH3COO]-	264.04328	185.5
[M+Na-2H]-	226.00410	146.6
[M]+	205.02888	142.0
[M]-	205.02998	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe