CID 26247

Fluoronitrofen

Structural Information

Molecular Formula

C₁₂H₆Cl₂FNO₃

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)F

InChI

InChI=1S/C12H6Cl2FNO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H

InChIKey

MVHWKYHDYCGNQN-UHFFFAOYSA-N

Compound name

1,5-dichloro-3-fluoro-2-(4-nitrophenoxy)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6042
Patents: 300.9709 Da
Monoisotopic Mass: 4.2
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]+	301.978176	159.5
[M+Na]+	323.960118	169.5
[M-H]-	299.963624	164.5
[M+NH4]+	319.004723	175.2
[M+K]+	339.934058	160.1
[M+H-H2O]+	283.968160	157.9
[M+HCOO]-	345.969101	174.9
[M+CH3COO]-	359.984751	195.1
[M+Na-2H]-	321.945566	164.5
[M]+	300.97035142	162.3
[M]-	300.97144858	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe