CID 513397

Chembl170257

Structural Information

Molecular Formula

C₁₁H₇Br₂N

SMILES

C1=CC=C2C(=C1)C=CC(=N2)C=C(Br)Br

InChI

InChI=1S/C11H7Br2N/c12-11(13)7-9-6-5-8-3-1-2-4-10(8)14-9/h1-7H

InChIKey

MTHMFZDCFWZPIR-UHFFFAOYSA-N

Compound name

2-(2,2-dibromoethenyl)quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 310.89453 Da
Monoisotopic Mass: 4.2
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]+	311.90181	143.4
[M+Na]+	333.88375	154.1
[M-H]-	309.88725	149.8
[M+NH4]+	328.92835	162.0
[M+K]+	349.85769	138.7
[M+H-H2O]+	293.89179	151.9
[M+HCOO]-	355.89273	158.0
[M+CH3COO]-	369.90838	157.3
[M+Na-2H]-	331.86920	152.2
[M]+	310.89398	176.8
[M]-	310.89508	176.8

Literature stripe

literature stripe

Patent stripe

patents stripe