CID 77262

Broxaldine

Structural Information

Molecular Formula

C₁₇H₁₁Br₂NO₂

SMILES

CC1=NC2=C(C=C1)C(=CC(=C2OC(=O)C3=CC=CC=C3)Br)Br

InChI

InChI=1S/C17H11Br2NO2/c1-10-7-8-12-13(18)9-14(19)16(15(12)20-10)22-17(21)11-5-3-2-4-6-11/h2-9H,1H3

InChIKey

IJTPLVAAROHGGB-UHFFFAOYSA-N

Compound name

(5,7-dibromo-2-methylquinolin-8-yl) benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 83
Patents: 418.91565 Da
Monoisotopic Mass: 5.4
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]+	419.922926	167.9
[M+Na]+	441.904868	178.3
[M-H]-	417.908374	176.7
[M+NH4]+	436.949473	182.8
[M+K]+	457.878808	163.6
[M+H-H2O]+	401.912910	175.0
[M+HCOO]-	463.913851	181.7
[M+CH3COO]-	477.929501	180.4
[M+Na-2H]-	439.890316	173.7
[M]+	418.91510142	203.5
[M]-	418.91619858	203.5

Literature stripe

literature stripe

Patent stripe

patents stripe