CID 514832

Schembl10958522

Structural Information

Molecular Formula

C₁₂H₅Cl₂N₃O₃

SMILES

C1=CC(=C(C=C1OC2=C(C=C(C=N2)[N+](=O)[O-])C#N)Cl)Cl

InChI

InChI=1S/C12H5Cl2N3O3/c13-10-2-1-9(4-11(10)14)20-12-7(5-15)3-8(6-16-12)17(18)19/h1-4,6H

InChIKey

GEHWLCLSOSNDBI-UHFFFAOYSA-N

Compound name

2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 308.9708 Da
Monoisotopic Mass: 3.5
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]+	309.97808	169.0
[M+Na]+	331.96002	180.4
[M-H]-	307.96352	172.4
[M+NH4]+	327.00462	181.1
[M+K]+	347.93396	170.5
[M+H-H2O]+	291.96806	160.0
[M+HCOO]-	353.96900	180.7
[M+CH3COO]-	367.98465	206.8
[M+Na-2H]-	329.94547	173.5
[M]+	308.97025	166.9
[M]-	308.97135	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe