CID 3016050

39145-47-6

Structural Information

Molecular Formula

C₁₂H₈ClNO₃

SMILES

C1=CC=C(C(=C1)[N+](=O)[O-])OC2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H8ClNO3/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H

InChIKey

KVYVAGCVKWBOBS-UHFFFAOYSA-N

Compound name

1-(4-chlorophenoxy)-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 160
Patents: 249.01927 Da
Monoisotopic Mass: 3.9
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]+	250.02655	149.2
[M+Na]+	272.00849	166.2
[M+NH4]+	267.05309	158.7
[M+K]+	287.98243	160.4
[M-H]-	248.01199	155.5
[M+Na-2H]-	269.99394	159.5
[M]+	249.01872	153.8
[M]-	249.01982	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe