CID 743689

31309-57-6

Structural Information

Molecular Formula

C₁₂H₁₁BrN₂

SMILES

C1=CC=NC(=C1)CNC2=CC=C(C=C2)Br

InChI

InChI=1S/C12H11BrN2/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12/h1-8,15H,9H2

InChIKey

VEBGCBOKYDSVHR-UHFFFAOYSA-N

Compound name

4-bromo-N-(pyridin-2-ylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.01056 Da
Monoisotopic Mass: 3.1
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]+	263.01784	148.5
[M+Na]+	284.99978	158.9
[M-H]-	261.00328	156.2
[M+NH4]+	280.04438	167.1
[M+K]+	300.97372	146.7
[M+H-H2O]+	245.00782	146.9
[M+HCOO]-	307.00876	170.7
[M+CH3COO]-	321.02441	162.8
[M+Na-2H]-	282.98523	158.3
[M]+	262.01001	165.8
[M]-	262.01111	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe