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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.94938 175.4
[M+Na]+ 409.93132 187.9
[M+NH4]+ 404.97592 179.4
[M+K]+ 425.90526 176.4
[M-H]- 385.93482 169.6
[M+Na-2H]- 407.91677 177.1
[M]+ 386.94155 176.2
[M]- 386.94265 176.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.