CID 77568

3-nitrobenzyl bromide

Structural Information

Molecular Formula

C₇H₆BrNO₂

SMILES

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

InChI

InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2

InChIKey

LNWXALCHPJANMJ-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2865
Patents: 214.95819 Da
Monoisotopic Mass: 2.7
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]+	215.96547	137.8
[M+Na]+	237.94741	142.2
[M+NH4]+	232.99201	143.2
[M+K]+	253.92135	144.0
[M-H]-	213.95091	139.9
[M+Na-2H]-	235.93286	141.9
[M]+	214.95764	137.8
[M]-	214.95874	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe