CID 557159

4-bromo-2-fluoro-6-nitroanisole

Structural Information

Molecular Formula

C₇H₅BrFNO₃

SMILES

COC1=C(C=C(C=C1F)Br)[N+](=O)[O-]

InChI

InChI=1S/C7H5BrFNO3/c1-13-7-5(9)2-4(8)3-6(7)10(11)12/h2-3H,1H3

InChIKey

CVCAYLYLJKBSNV-UHFFFAOYSA-N

Compound name

5-bromo-1-fluoro-2-methoxy-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 248.94368 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]+	249.95096	144.8
[M+Na]+	271.93290	148.6
[M+NH4]+	266.97750	148.9
[M+K]+	287.90684	151.0
[M-H]-	247.93640	145.1
[M+Na-2H]-	269.91835	147.3
[M]+	248.94313	144.1
[M]-	248.94423	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe