CID 123053

3,4-difluoronitrobenzene

Structural Information

Molecular Formula

C₆H₃F₂NO₂

SMILES

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

InChI

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

InChIKey

RUBQQRMAWLSCCJ-UHFFFAOYSA-N

Compound name

1,2-difluoro-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4459
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]+	160.02046	123.3
[M+Na]+	182.00240	135.9
[M+NH4]+	177.04700	131.0
[M+K]+	197.97634	132.8
[M-H]-	158.00590	124.1
[M+Na-2H]-	179.98785	129.7
[M]+	159.01263	125.1
[M]-	159.01373	125.1

Literature stripe

literature stripe

Patent stripe

patents stripe