CID 121220631

27330-17-2

Structural Information

Molecular Formula

C₁₁H₁₀ClNO

SMILES

CN1C=C(C2=CC=CC=C2C1=O)CCl

InChI

InChI=1S/C11H10ClNO/c1-13-7-8(6-12)9-4-2-3-5-10(9)11(13)14/h2-5,7H,6H2,1H3

InChIKey

DDKLMXRUOZWVEQ-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-2-methylisoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 207.04509 Da
Monoisotopic Mass: 1.5
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]+	208.052366	139.5
[M+Na]+	230.034308	151.5
[M-H]-	206.037814	143.3
[M+NH4]+	225.078913	159.8
[M+K]+	246.008248	146.3
[M+H-H2O]+	190.042350	133.8
[M+HCOO]-	252.043291	157.8
[M+CH3COO]-	266.058941	185.9
[M+Na-2H]-	228.019756	147.4
[M]+	207.04454142	143.4
[M]-	207.04563858	143.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.