CID 21091423

889459-12-5

Structural Information

Molecular Formula

C₇H₂BrF₄NO₂

SMILES

C1=C(C=C(C(=C1C(F)(F)F)F)[N+](=O)[O-])Br

InChI

InChI=1S/C7H2BrF4NO2/c8-3-1-4(7(10,11)12)6(9)5(2-3)13(14)15/h1-2H

InChIKey

GDXKUVVSMRFFPR-UHFFFAOYSA-N

Compound name

5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 286.9205 Da
Monoisotopic Mass: 3.4
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]+	287.927776	150.2
[M+Na]+	309.909718	163.6
[M-H]-	285.913224	152.5
[M+NH4]+	304.954323	169.3
[M+K]+	325.883658	148.1
[M+H-H2O]+	269.917760	151.6
[M+HCOO]-	331.918701	168.4
[M+CH3COO]-	345.934351	190.8
[M+Na-2H]-	307.895166	157.2
[M]+	286.91995142	163.4
[M]-	286.92104858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe