CID 67767

2,5-difluoronitrobenzene

Structural Information

Molecular Formula

C₆H₃F₂NO₂

SMILES

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

InChI

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

InChIKey

XNJAYQHWXYJBBD-UHFFFAOYSA-N

Compound name

1,4-difluoro-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 1829
Patents: 159.01318 Da
Monoisotopic Mass: 1.8
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	122.9
[M+Na]+	182.00240	132.5
[M-H]-	158.00590	124.9
[M+NH4]+	177.04700	143.4
[M+K]+	197.97634	126.9
[M+H-H2O]+	142.01044	120.8
[M+HCOO]-	204.01138	147.7
[M+CH3COO]-	218.02703	171.3
[M+Na-2H]-	179.98785	131.0
[M]+	159.01263	119.3
[M]-	159.01373	119.3

Literature stripe

literature stripe

Patent stripe

patents stripe