CID 24703634

1016889-14-7

Structural Information

Molecular Formula

C₁₂H₁₀BrNO

SMILES

C1=CC(=CC(=C1)Br)OCC2=CN=CC=C2

InChI

InChI=1S/C12H10BrNO/c13-11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-8H,9H2

InChIKey

BNBOLKBOLXBZLZ-UHFFFAOYSA-N

Compound name

3-[(3-bromophenoxy)methyl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.99457 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]+	264.001846	148.1
[M+Na]+	285.983788	159.4
[M-H]-	261.987294	156.0
[M+NH4]+	281.028393	167.1
[M+K]+	301.957728	148.2
[M+H-H2O]+	245.991830	147.0
[M+HCOO]-	307.992771	169.7
[M+CH3COO]-	322.008421	191.7
[M+Na-2H]-	283.969236	157.5
[M]+	262.99402142	167.5
[M]-	262.99511858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.