CID 514890

85330-94-5

Structural Information

Molecular Formula

C₁₂H₉Cl₂NOS

SMILES

CSC1=CN=C(C=C1)OC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C12H9Cl2NOS/c1-17-9-3-5-12(15-7-9)16-8-2-4-10(13)11(14)6-8/h2-7H,1H3

InChIKey

WZVMWAUGHRPLTI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 284.97818 Da
Monoisotopic Mass: 4.5
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]+	285.98546	154.6
[M+Na]+	307.96740	165.9
[M-H]-	283.97090	160.2
[M+NH4]+	303.01200	171.4
[M+K]+	323.94134	159.4
[M+H-H2O]+	267.97544	148.7
[M+HCOO]-	329.97638	163.8
[M+CH3COO]-	343.99203	167.2
[M+Na-2H]-	305.95285	157.4
[M]+	284.97763	161.2
[M]-	284.97873	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe