CID 514891

85330-95-6

Structural Information

Molecular Formula

C₁₂H₉Cl₂NO₂S

SMILES

CS(=O)C1=CN=C(C=C1)OC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C12H9Cl2NO2S/c1-18(16)9-3-5-12(15-7-9)17-8-2-4-10(13)11(14)6-8/h2-7H,1H3

InChIKey

IXZOUXZKBAMFFP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 300.9731 Da
Monoisotopic Mass: 3.1
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]+	301.98038	156.7
[M+Na]+	323.96232	167.8
[M-H]-	299.96582	162.5
[M+NH4]+	319.00692	172.7
[M+K]+	339.93626	161.8
[M+H-H2O]+	283.97036	151.0
[M+HCOO]-	345.97130	165.3
[M+CH3COO]-	359.98695	198.1
[M+Na-2H]-	321.94777	158.7
[M]+	300.97255	163.6
[M]-	300.97365	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe