CID 118990089

1393534-89-8

Structural Information

Molecular Formula

C₁₃H₁₀BrNO₃

SMILES

C1=CC=C(C=C1)COC2=C(N=CC(=C2)Br)C(=O)O

InChI

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

InChIKey

RRBCYWSHMAGDMF-UHFFFAOYSA-N

Compound name

5-bromo-3-phenylmethoxypyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
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

patents stripe