CID 334053

4-chloro-1-isoquinolinyl phenyl ether

Structural Information

Molecular Formula

C₁₅H₁₀ClNO

SMILES

C1=CC=C(C=C1)OC2=NC=C(C3=CC=CC=C32)Cl

InChI

InChI=1S/C15H10ClNO/c16-14-10-17-15(13-9-5-4-8-12(13)14)18-11-6-2-1-3-7-11/h1-10H

InChIKey

KVYWDUOQRAUGBV-UHFFFAOYSA-N

Compound name

4-chloro-1-phenoxyisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.04509 Da
Monoisotopic Mass: 4.6
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]+	256.052366	153.6
[M+Na]+	278.034308	163.9
[M-H]-	254.037814	159.9
[M+NH4]+	273.078913	171.0
[M+K]+	294.008248	157.7
[M+H-H2O]+	238.042350	145.6
[M+HCOO]-	300.043291	171.7
[M+CH3COO]-	314.058941	166.5
[M+Na-2H]-	276.019756	162.4
[M]+	255.04454142	156.6
[M]-	255.04563858	156.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.