CID 3044212

Brn 2602251

Structural Information

Molecular Formula
C11H8Cl5NO2S
SMILES
C(CCCl)CS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl
InChI
InChI=1S/C11H8Cl5NO2S/c12-3-1-2-4-20(18,19)11-9(15)7(13)6(5-17)8(14)10(11)16/h1-4H2
InChIKey
DOCLKAQOQGPDDM-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrachloro-4-(4-chlorobutylsulfonyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.87183 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.87911 178.0
[M+Na]+ 415.86105 190.0
[M+NH4]+ 410.90565 181.8
[M+K]+ 431.83499 178.9
[M-H]- 391.86455 172.2
[M+Na-2H]- 413.84650 179.4
[M]+ 392.87128 178.9
[M]- 392.87238 178.9
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.