CID 3044240

Brn 2605595

Structural Information

Molecular Formula

C₁₇H₂₁Cl₄NO₂S

SMILES

CCCCCCCCCCS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl

InChI

InChI=1S/C17H21Cl4NO2S/c1-2-3-4-5-6-7-8-9-10-25(23,24)17-15(20)13(18)12(11-22)14(19)16(17)21/h2-10H2,1H3

InChIKey

HHVVIAYXQAOHCC-UHFFFAOYSA-N

Compound name

2,3,5,6-tetrachloro-4-decylsulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 443.0047 Da
Monoisotopic Mass: 7.9
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]+	444.01198	196.6
[M+Na]+	465.99392	207.9
[M-H]-	441.99742	198.6
[M+NH4]+	461.03852	208.1
[M+K]+	481.96786	200.0
[M+H-H2O]+	426.00196	188.3
[M+HCOO]-	488.00290	191.9
[M+CH3COO]-	502.01855	232.6
[M+Na-2H]-	463.97937	192.5
[M]+	443.00415	200.1
[M]-	443.00525	200.1

Literature stripe

literature stripe

Patent stripe

patents stripe