CID 76583

3-bromobenzaldehyde

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Br)C=O

InChI

InChI=1S/C7H5BrO/c8-7-3-1-2-6(4-7)5-9/h1-5H

InChIKey

SUISZCALMBHJQX-UHFFFAOYSA-N

Compound name

3-bromobenzaldehyde

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 16
References: 9047
Patents: 183.95238 Da
Monoisotopic Mass: 2.4
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]+	184.95966	126.5
[M+Na]+	206.94160	139.1
[M-H]-	182.94510	133.3
[M+NH4]+	201.98620	150.1
[M+K]+	222.91554	128.7
[M+H-H2O]+	166.94964	127.5
[M+HCOO]-	228.95058	149.6
[M+CH3COO]-	242.96623	178.5
[M+Na-2H]-	204.92705	136.2
[M]+	183.95183	145.4
[M]-	183.95293	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.