CID 58678748

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

Structural Information

Molecular Formula

C₁₁H₈BrNO

SMILES

C1=CC=C2C(=C1)C=CN=C2C(=O)CBr

InChI

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

InChIKey

NANYLNYMOOKXSH-UHFFFAOYSA-N

Compound name

2-bromo-1-isoquinolin-1-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 248.97893 Da
Monoisotopic Mass: 3.1
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	142.5
[M+Na]+	271.96815	147.6
[M+NH4]+	267.01275	148.0
[M+K]+	287.94209	146.5
[M-H]-	247.97165	143.6
[M+Na-2H]-	269.95360	147.3
[M]+	248.97838	142.4
[M]-	248.97948	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe