CID 42038

4-hexylsulfonyl-2,3,5,6-tetrachlorobenzonitrile

Structural Information

Molecular Formula

C₁₃H₁₃Cl₄NO₂S

SMILES

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

InChI

InChI=1S/C13H13Cl4NO2S/c1-2-3-4-5-6-21(19,20)13-11(16)9(14)8(7-18)10(15)12(13)17/h2-6H2,1H3

InChIKey

RRYNAQHVYUEIAX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 386.9421 Da
Monoisotopic Mass: 5.7
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]+	387.94938	182.7
[M+Na]+	409.93132	195.3
[M-H]-	385.93482	185.2
[M+NH4]+	404.97592	196.0
[M+K]+	425.90526	188.2
[M+H-H2O]+	369.93936	175.0
[M+HCOO]-	431.94030	178.9
[M+CH3COO]-	445.95595	223.1
[M+Na-2H]-	407.91677	180.0
[M]+	386.94155	184.8
[M]-	386.94265	184.8

Literature stripe

literature stripe

Patent stripe

patents stripe