CID 514894

85331-25-5

Structural Information

Molecular Formula

C₁₂H₉Cl₂NO₃S

SMILES

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

InChI

InChI=1S/C12H9Cl2NO3S/c1-19(16,17)11-3-2-6-15-12(11)18-8-4-5-9(13)10(14)7-8/h2-7H,1H3

InChIKey

DGDSAHAIUIVAPS-UHFFFAOYSA-N

Compound name

2-(3,4-dichlorophenoxy)-3-methylsulfonylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 316.96802 Da
Monoisotopic Mass: 3.2
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]+	317.97530	162.0
[M+Na]+	339.95724	173.8
[M-H]-	315.96074	168.2
[M+NH4]+	335.00184	177.4
[M+K]+	355.93118	167.7
[M+H-H2O]+	299.96528	156.3
[M+HCOO]-	361.96622	170.4
[M+CH3COO]-	375.98187	199.0
[M+Na-2H]-	337.94269	165.8
[M]+	316.96747	169.6
[M]-	316.96857	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe