CID 66287606

Methyl 4-(4-bromophenoxy)pyridine-2-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₀BrNO₃

SMILES

COC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)Br

InChI

InChI=1S/C13H10BrNO3/c1-17-13(16)12-8-11(6-7-15-12)18-10-4-2-9(14)3-5-10/h2-8H,1H3

InChIKey

NWJZKKXJILDETE-UHFFFAOYSA-N

Compound name

methyl 4-(4-bromophenoxy)pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.9844 Da
Monoisotopic Mass: 3.3
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	157.1
[M+Na]+	329.973618	168.4
[M-H]-	305.977124	165.3
[M+NH4]+	325.018223	174.3
[M+K]+	345.947558	158.0
[M+H-H2O]+	289.981660	155.5
[M+HCOO]-	351.982601	177.8
[M+CH3COO]-	365.998251	198.8
[M+Na-2H]-	327.959066	164.1
[M]+	306.98385142	178.4
[M]-	306.98494858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.