CID 219988

1-bromo-5-nitronaphthalene

Structural Information

Molecular Formula

C₁₀H₆BrNO₂

SMILES

C1=CC2=C(C=CC=C2Br)C(=C1)[N+](=O)[O-]

InChI

InChI=1S/C10H6BrNO2/c11-9-5-1-4-8-7(9)3-2-6-10(8)12(13)14/h1-6H

InChIKey

OTYRDQXZRJZHOX-UHFFFAOYSA-N

Compound name

1-bromo-5-nitronaphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 142
Patents: 250.95819 Da
Monoisotopic Mass: 3.4
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]+	251.96547	145.6
[M+Na]+	273.94741	157.1
[M-H]-	249.95091	153.1
[M+NH4]+	268.99201	166.7
[M+K]+	289.92135	142.3
[M+H-H2O]+	233.95545	149.7
[M+HCOO]-	295.95639	168.1
[M+CH3COO]-	309.97204	185.8
[M+Na-2H]-	271.93286	156.2
[M]+	250.95764	163.6
[M]-	250.95874	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe