CID 298675

3,4-dinitrofluorobenzene

Structural Information

Molecular Formula

C₆H₃FN₂O₄

SMILES

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

InChI

InChI=1S/C6H3FN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H

InChIKey

IRIUWJQQUVBRLV-UHFFFAOYSA-N

Compound name

4-fluoro-1,2-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 812
Patents: 186.00769 Da
Monoisotopic Mass: 1.7
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]+	187.014966	132.6
[M+Na]+	208.996908	140.4
[M-H]-	185.000414	135.6
[M+NH4]+	204.041513	150.2
[M+K]+	224.970848	131.2
[M+H-H2O]+	169.004950	135.1
[M+HCOO]-	231.005891	158.5
[M+CH3COO]-	245.021541	171.4
[M+Na-2H]-	206.982356	141.8
[M]+	186.00714142	128.6
[M]-	186.00823858	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe