CID 40427446

58534-94-4

Structural Information

Molecular Formula

C₆H₃BrFNO₂

SMILES

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

InChI

InChI=1S/C6H3BrFNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H

InChIKey

MWYFDHRLYOKUMH-UHFFFAOYSA-N

Compound name

1-bromo-2-fluoro-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1116
Patents: 218.93312 Da
Monoisotopic Mass: 1.5
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]+	219.94040	135.0
[M+Na]+	241.92234	147.4
[M-H]-	217.92584	140.8
[M+NH4]+	236.96694	156.6
[M+K]+	257.89628	133.1
[M+H-H2O]+	201.93038	138.8
[M+HCOO]-	263.93132	158.0
[M+CH3COO]-	277.94697	179.4
[M+Na-2H]-	239.90779	144.1
[M]+	218.93257	151.8
[M]-	218.93367	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe