CID 21857647

4'-bromo-2-nitrobiphenyl

Structural Information

Molecular Formula

C₁₂H₈BrNO₂

SMILES

C1=CC=C(C(=C1)C2=CC=C(C=C2)Br)[N+](=O)[O-]

InChI

InChI=1S/C12H8BrNO2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16/h1-8H

InChIKey

SVAHHCNTAZYUAT-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 196
Patents: 276.97385 Da
Monoisotopic Mass: 4.4
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]+	277.98113	153.7
[M+Na]+	299.96307	164.2
[M-H]-	275.96657	163.1
[M+NH4]+	295.00767	172.5
[M+K]+	315.93701	149.0
[M+H-H2O]+	259.97111	156.9
[M+HCOO]-	321.97205	177.0
[M+CH3COO]-	335.98770	189.9
[M+Na-2H]-	297.94852	162.5
[M]+	276.97330	171.1
[M]-	276.97440	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe