CID 75272

3,5-difluoronitrobenzene

Structural Information

Molecular Formula

C₆H₃F₂NO₂

SMILES

C1=C(C=C(C=C1F)F)[N+](=O)[O-]

InChI

InChI=1S/C6H3F2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H

InChIKey

AUQBBDWDLJSKMI-UHFFFAOYSA-N

Compound name

1,3-difluoro-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 714
Patents: 159.01318 Da
Monoisotopic Mass: 2.1
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]+	160.020456	122.9
[M+Na]+	182.002398	132.5
[M-H]-	158.005904	124.9
[M+NH4]+	177.047003	143.4
[M+K]+	197.976338	126.9
[M+H-H2O]+	142.010440	120.8
[M+HCOO]-	204.011381	147.7
[M+CH3COO]-	218.027031	171.3
[M+Na-2H]-	179.987846	131.0
[M]+	159.01263142	119.3
[M]-	159.01372858	119.3

Literature stripe

literature stripe

Patent stripe

patents stripe