CID 514868

83649-25-6

Structural Information

Molecular Formula

C₁₄H₉Cl₂NO₃S

SMILES

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

InChI

InChI=1S/C14H9Cl2NO3S/c1-21(18,19)11-3-5-14(9(6-11)8-17)20-10-2-4-12(15)13(16)7-10/h2-7H,1H3

InChIKey

ZDDDJPYIMUKJFD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 340.96802 Da
Monoisotopic Mass: 3.7
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]+	341.97530	179.3
[M+Na]+	363.95724	193.4
[M-H]-	339.96074	186.3
[M+NH4]+	359.00184	193.8
[M+K]+	379.93118	186.1
[M+H-H2O]+	323.96528	168.3
[M+HCOO]-	385.96622	186.0
[M+CH3COO]-	399.98187	214.2
[M+Na-2H]-	361.94269	180.6
[M]+	340.96747	181.8
[M]-	340.96857	181.8

Literature stripe

literature stripe

Patent stripe

patents stripe