CID 640391

Benzene, 1-(bromoethynyl)-4-nitro-

Structural Information

Molecular Formula

C₈H₄BrNO₂

SMILES

C1=CC(=CC=C1C#CBr)[N+](=O)[O-]

InChI

InChI=1S/C8H4BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H

InChIKey

OBUPEYCFDRLOFR-UHFFFAOYSA-N

Compound name

1-(2-bromoethynyl)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 224.94254 Da
Monoisotopic Mass: 3.3
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]+	225.94982	141.9
[M+Na]+	247.93176	146.7
[M+NH4]+	242.97636	144.2
[M+K]+	263.90570	145.1
[M-H]-	223.93526	136.9
[M+Na-2H]-	245.91721	143.3
[M]+	224.94199	139.4
[M]-	224.94309	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe