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 182.7
[M+Na]+ 415.86105 194.9
[M-H]- 391.86455 183.8
[M+NH4]+ 410.90565 195.0
[M+K]+ 431.83499 188.6
[M+H-H2O]+ 375.86909 176.1
[M+HCOO]- 437.87003 174.8
[M+CH3COO]- 451.88568 222.9
[M+Na-2H]- 413.84650 179.3
[M]+ 392.87128 182.5
[M]- 392.87238 182.5
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.