CID 2453

Broxyquinoline

Structural Information

Molecular Formula

C₉H₅Br₂NO

SMILES

C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1

InChI

InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

InChIKey

ZDASUJMDVPTNTF-UHFFFAOYSA-N

Compound name

5,7-dibromoquinolin-8-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 36
References: 1979
Patents: 300.87378 Da
Monoisotopic Mass: 3.2
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]+	301.88106	138.0
[M+Na]+	323.86300	150.0
[M-H]-	299.86650	143.9
[M+NH4]+	318.90760	156.7
[M+K]+	339.83694	134.7
[M+H-H2O]+	283.87104	146.5
[M+HCOO]-	345.87198	152.6
[M+CH3COO]-	359.88763	152.4
[M+Na-2H]-	321.84845	147.1
[M]+	300.87323	172.0
[M]-	300.87433	172.0

Literature stripe

literature stripe

Patent stripe

patents stripe