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

4
Annotation Hits: 0
References: 3025
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	137.1
[M+Na]+	237.94741	148.2
[M-H]-	213.95091	143.7
[M+NH4]+	232.99201	158.6
[M+K]+	253.92135	134.2
[M+H-H2O]+	197.95545	141.4
[M+HCOO]-	259.95639	160.8
[M+CH3COO]-	273.97204	178.7
[M+Na-2H]-	235.93286	146.9
[M]+	214.95764	154.9
[M]-	214.95874	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe