CID 69699

701-45-1

Structural Information

Molecular Formula

C₆H₃BrFNO₂

SMILES

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

InChI

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

InChIKey

FAWMTDSAMOCUAR-UHFFFAOYSA-N

Compound name

2-bromo-1-fluoro-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1168
Patents: 218.93312 Da
Monoisotopic Mass: 2.5
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]+	219.940396	135.0
[M+Na]+	241.922338	147.4
[M-H]-	217.925844	140.8
[M+NH4]+	236.966943	156.6
[M+K]+	257.896278	133.1
[M+H-H2O]+	201.930380	138.8
[M+HCOO]-	263.931321	158.0
[M+CH3COO]-	277.946971	179.4
[M+Na-2H]-	239.907786	144.1
[M]+	218.93257142	151.8
[M]-	218.93366858	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe