CID 9965096

N-benzyl-3-bromoaniline

Structural Information

Molecular Formula

C₁₃H₁₂BrN

SMILES

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

InChI

InChI=1S/C13H12BrN/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2

InChIKey

NUZUUCXESJBUMX-UHFFFAOYSA-N

Compound name

N-benzyl-3-bromoaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 261.01532 Da
Monoisotopic Mass: 3.8
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]+	262.02260	149.8
[M+Na]+	284.00454	155.2
[M+NH4]+	279.04914	156.1
[M+K]+	299.97848	152.6
[M-H]-	260.00804	154.0
[M+Na-2H]-	281.98999	157.2
[M]+	261.01477	150.7
[M]-	261.01587	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe