CID 119014557

1-bromo-4-(difluoromethyl)-2-nitrobenzene

Structural Information

Molecular Formula

C₇H₄BrF₂NO₂

SMILES

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

InChI

InChI=1S/C7H4BrF2NO2/c8-5-2-1-4(7(9)10)3-6(5)11(12)13/h1-3,7H

InChIKey

ZSKLYQJCOWESJR-UHFFFAOYSA-N

Compound name

1-bromo-4-(difluoromethyl)-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 250.93935 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]+	251.946626	143.5
[M+Na]+	273.928568	155.2
[M-H]-	249.932074	147.8
[M+NH4]+	268.973173	163.6
[M+K]+	289.902508	140.6
[M+H-H2O]+	233.936610	146.1
[M+HCOO]-	295.937551	164.2
[M+CH3COO]-	309.953201	185.5
[M+Na-2H]-	271.914016	150.2
[M]+	250.93880142	158.8
[M]-	250.93989858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe