CID 514867

38710-80-4

Structural Information

Molecular Formula

C₁₃H₆Cl₂N₂O₃

SMILES

C1=CC(=C(C=C1OC2=CC(=C(C=C2)Cl)Cl)C#N)[N+](=O)[O-]

InChI

InChI=1S/C13H6Cl2N2O3/c14-11-3-1-10(6-12(11)15)20-9-2-4-13(17(18)19)8(5-9)7-16/h1-6H

InChIKey

MWNWLTXLUKDENH-UHFFFAOYSA-N

Compound name

5-(3,4-dichlorophenoxy)-2-nitrobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 307.97556 Da
Monoisotopic Mass: 4.3
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]+	308.982836	171.9
[M+Na]+	330.964778	183.6
[M-H]-	306.968284	176.8
[M+NH4]+	326.009383	185.6
[M+K]+	346.938718	173.1
[M+H-H2O]+	290.972820	164.2
[M+HCOO]-	352.973761	184.8
[M+CH3COO]-	366.989411	207.1
[M+Na-2H]-	328.950226	175.6
[M]+	307.97501142	170.2
[M]-	307.97610858	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe