CID 42037

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

Structural Information

Molecular Formula
C12H11Cl4NO2S
SMILES
CCCCCS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl
InChI
InChI=1S/C12H11Cl4NO2S/c1-2-3-4-5-20(18,19)12-10(15)8(13)7(6-17)9(14)11(12)16/h2-5H2,1H3
InChIKey
QIWWTBJLBOJJSB-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrachloro-4-pentylsulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.92645 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.93373 171.9
[M+Na]+ 395.91567 184.5
[M+NH4]+ 390.96027 176.0
[M+K]+ 411.88961 173.2
[M-H]- 371.91917 166.1
[M+Na-2H]- 393.90112 173.8
[M]+ 372.92590 172.7
[M]- 372.92700 172.7
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.