CID 126494511

3-bromo-5-fluoro-n-methyl-2-nitroaniline

Structural Information

Molecular Formula

C₇H₆BrFN₂O₂

SMILES

CNC1=C(C(=CC(=C1)F)Br)[N+](=O)[O-]

InChI

InChI=1S/C7H6BrFN2O2/c1-10-6-3-4(9)2-5(8)7(6)11(12)13/h2-3,10H,1H3

InChIKey

BNPRPWDFMAGZOO-UHFFFAOYSA-N

Compound name

3-bromo-5-fluoro-N-methyl-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 247.95967 Da
Monoisotopic Mass: 3.1
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]+	248.96695	145.5
[M+Na]+	270.94889	148.6
[M+NH4]+	265.99349	149.6
[M+K]+	286.92283	150.9
[M-H]-	246.95239	146.4
[M+Na-2H]-	268.93434	148.1
[M]+	247.95912	144.8
[M]-	247.96022	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe