CID 7807

4-bromoaniline

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N)Br

InChI

InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

InChIKey

WDFQBORIUYODSI-UHFFFAOYSA-N

Compound name

4-bromoaniline

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 71
References: 17994
Patents: 170.96835 Da
Monoisotopic Mass: 2.3
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]+	171.975626	125.6
[M+Na]+	193.957568	137.5
[M-H]-	169.961074	131.9
[M+NH4]+	189.002173	149.1
[M+K]+	209.931508	126.5
[M+H-H2O]+	153.965610	126.0
[M+HCOO]-	215.966551	148.9
[M+CH3COO]-	229.982201	178.4
[M+Na-2H]-	191.943016	134.9
[M]+	170.96780142	141.7
[M]-	170.96889858	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe