CID 53403063

1355018-24-4

Structural Information

Molecular Formula

C₁₁H₈BrNO

SMILES

CC(=O)C1=NC2=C(C=CC=C2Br)C=C1

InChI

InChI=1S/C11H8BrNO/c1-7(14)10-6-5-8-3-2-4-9(12)11(8)13-10/h2-6H,1H3

InChIKey

RFRRSHWJBPVXBR-UHFFFAOYSA-N

Compound name

1-(8-bromoquinolin-2-yl)ethanone

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	144.1
[M+Na]+	271.96815	156.7
[M-H]-	247.97165	150.4
[M+NH4]+	267.01275	165.0
[M+K]+	287.94209	145.5
[M+H-H2O]+	231.97619	144.0
[M+HCOO]-	293.97713	163.7
[M+CH3COO]-	307.99278	191.6
[M+Na-2H]-	269.95360	152.8
[M]+	248.97838	163.5
[M]-	248.97948	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe