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 179.1
[M+Na]+ 395.91567 192.1
[M-H]- 371.91917 181.8
[M+NH4]+ 390.96027 192.9
[M+K]+ 411.88961 185.2
[M+H-H2O]+ 355.92371 171.6
[M+HCOO]- 417.92465 175.6
[M+CH3COO]- 431.94030 220.7
[M+Na-2H]- 393.90112 176.8
[M]+ 372.92590 181.0
[M]- 372.92700 181.0
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.