CID 82828162

1532920-85-6

Structural Information

Molecular Formula

C₁₃H₁₀BrNO₃

SMILES

C1=CC(=CC=C1COC2=NC=C(C=C2)C(=O)O)Br

InChI

InChI=1S/C13H10BrNO3/c14-11-4-1-9(2-5-11)8-18-12-6-3-10(7-15-12)13(16)17/h1-7H,8H2,(H,16,17)

InChIKey

BFPFQDVRFRXFFB-UHFFFAOYSA-N

Compound name

6-[(4-bromophenyl)methoxy]pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.9844 Da
Monoisotopic Mass: 2.9
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]+	307.991676	157.7
[M+Na]+	329.973618	168.4
[M-H]-	305.977124	164.4
[M+NH4]+	325.018223	174.0
[M+K]+	345.947558	157.1
[M+H-H2O]+	289.981660	156.2
[M+HCOO]-	351.982601	176.9
[M+CH3COO]-	365.998251	197.0
[M+Na-2H]-	327.959066	164.1
[M]+	306.98385142	177.3
[M]-	306.98494858	177.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.