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

3
Annotation Hits: 4
References: 2320
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]+	201.94982	133.2
[M+Na]+	223.93176	137.8
[M+NH4]+	218.97636	138.8
[M+K]+	239.90570	139.8
[M-H]-	199.93526	135.3
[M+Na-2H]-	221.91721	137.6
[M]+	200.94199	133.3
[M]-	200.94309	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe