CID 11457

1-bromo-3-nitrobenzene

Structural Information

Molecular Formula

C₆H₄BrNO₂

SMILES

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

InChI

InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H

InChIKey

FWIROFMBWVMWLB-UHFFFAOYSA-N

Compound name

1-bromo-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 2720
Patents: 200.94254 Da
Monoisotopic Mass: 2.6
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]+	201.949816	132.2
[M+Na]+	223.931758	143.8
[M-H]-	199.935264	139.0
[M+NH4]+	218.976363	154.3
[M+K]+	239.905698	130.0
[M+H-H2O]+	183.939800	136.8
[M+HCOO]-	245.940741	156.3
[M+CH3COO]-	259.956391	175.8
[M+Na-2H]-	221.917206	142.6
[M]+	200.94199142	149.7
[M]-	200.94308858	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe