CID 591618

3-nitrophenethyl bromide

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

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

InChI

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

InChIKey

JZBRVWQGWOLPAT-UHFFFAOYSA-N

Compound name

1-(2-bromoethyl)-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 139
Patents: 228.97385 Da
Monoisotopic Mass: 3.1
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]+	229.98113	142.0
[M+Na]+	251.96307	152.7
[M-H]-	227.96657	148.4
[M+NH4]+	247.00767	162.9
[M+K]+	267.93701	138.4
[M+H-H2O]+	211.97111	146.1
[M+HCOO]-	273.97205	165.3
[M+CH3COO]-	287.98770	181.6
[M+Na-2H]-	249.94852	151.2
[M]+	228.97330	160.1
[M]-	228.97440	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe