CID 202091

7470-43-1

Structural Information

Molecular Formula

C₉H₁₁BrNO₂

SMILES

CCOC(=O)C[N+]1=CC=CC(=C1)Br

InChI

InChI=1S/C9H11BrNO2/c1-2-13-9(12)7-11-5-3-4-8(10)6-11/h3-6H,2,7H2,1H3/q+1

InChIKey

IVDZVQUDSJKMBB-UHFFFAOYSA-N

Compound name

ethyl 2-(3-bromopyridin-1-ium-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 243.99731 Da
Monoisotopic Mass: 2.1
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]+	245.00459	145.1
[M+Na]+	266.98653	156.6
[M-H]-	242.99003	150.6
[M+NH4]+	262.03113	164.9
[M+K]+	282.96047	141.4
[M+H-H2O]+	226.99457	147.3
[M+HCOO]-	288.99551	165.4
[M+CH3COO]-	303.01116	182.2
[M+Na-2H]-	264.97198	154.5
[M]+	243.99676	165.0
[M]-	243.99786	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe