CID 79266

4-nitrophenethyl bromide

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

C1=CC(=CC=C1CCBr)[N+](=O)[O-]

InChI

InChI=1S/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2

InChIKey

NTURQZFFJDCTMZ-UHFFFAOYSA-N

Compound name

1-(2-bromoethyl)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 17
References: 1412
Patents: 228.97385 Da
Monoisotopic Mass: 2.9
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]+	229.981126	142.0
[M+Na]+	251.963068	152.7
[M-H]-	227.966574	148.4
[M+NH4]+	247.007673	162.9
[M+K]+	267.937008	138.4
[M+H-H2O]+	211.971110	146.1
[M+HCOO]-	273.972051	165.3
[M+CH3COO]-	287.987701	181.6
[M+Na-2H]-	249.948516	151.2
[M]+	228.97330142	160.1
[M]-	228.97439858	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe