CID 23003352

2-bromo-1-(isoquinolin-3-yl)ethan-1-one hydrobromide

Structural Information

Molecular Formula

C₁₁H₈BrNO

SMILES

C1=CC=C2C=NC(=CC2=C1)C(=O)CBr

InChI

InChI=1S/C11H8BrNO/c12-6-11(14)10-5-8-3-1-2-4-9(8)7-13-10/h1-5,7H,6H2

InChIKey

GKBHEUCNUUFVKU-UHFFFAOYSA-N

Compound name

2-bromo-1-isoquinolin-3-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 248.97893 Da
Monoisotopic Mass: 2.9
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]+	249.98621	144.6
[M+Na]+	271.96815	156.3
[M-H]-	247.97165	150.4
[M+NH4]+	267.01275	165.1
[M+K]+	287.94209	145.1
[M+H-H2O]+	231.97619	144.3
[M+HCOO]-	293.97713	164.1
[M+CH3COO]-	307.99278	190.5
[M+Na-2H]-	269.95360	153.9
[M]+	248.97838	163.6
[M]-	248.97948	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe