CID 3238017

3-bromophenyl nicotinate

Structural Information

Molecular Formula

C₁₂H₈BrNO₂

SMILES

C1=CC(=CC(=C1)Br)OC(=O)C2=CN=CC=C2

InChI

InChI=1S/C12H8BrNO2/c13-10-4-1-5-11(7-10)16-12(15)9-3-2-6-14-8-9/h1-8H

InChIKey

LOYAGWFQZJNJMV-UHFFFAOYSA-N

Compound name

(3-bromophenyl) pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 276.97385 Da
Monoisotopic Mass: 3.0
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]+	277.98113	150.2
[M+Na]+	299.96307	161.3
[M-H]-	275.96657	158.2
[M+NH4]+	295.00767	168.4
[M+K]+	315.93701	150.6
[M+H-H2O]+	259.97111	149.0
[M+HCOO]-	321.97205	171.2
[M+CH3COO]-	335.98770	193.0
[M+Na-2H]-	297.94852	158.5
[M]+	276.97330	169.6
[M]-	276.97440	169.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.