CID 4587144

1-bromo-4-nitronaphthalene

Structural Information

Molecular Formula

C₁₀H₆BrNO₂

SMILES

C1=CC=C2C(=C1)C(=CC=C2Br)[N+](=O)[O-]

InChI

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

InChIKey

OUENKLKXUFZIPK-UHFFFAOYSA-N

Compound name

1-bromo-4-nitronaphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
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]+	251.965466	145.6
[M+Na]+	273.947408	157.1
[M-H]-	249.950914	153.1
[M+NH4]+	268.992013	166.7
[M+K]+	289.921348	142.3
[M+H-H2O]+	233.955450	149.7
[M+HCOO]-	295.956391	168.1
[M+CH3COO]-	309.972041	185.8
[M+Na-2H]-	271.932856	156.2
[M]+	250.95764142	163.6
[M]-	250.95873858	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe