CID 3044213

Brn 2768426

Structural Information

Molecular Formula
C10H6Cl5NO2S
SMILES
C(CS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl)CCl
InChI
InChI=1S/C10H6Cl5NO2S/c11-2-1-3-19(17,18)10-8(14)6(12)5(4-16)7(13)9(10)15/h1-3H2
InChIKey
ZJSMIBGDFGBDCI-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrachloro-4-(3-chloropropylsulfonyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.8562 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.86348 179.4
[M+Na]+ 401.84542 191.9
[M-H]- 377.84892 180.5
[M+NH4]+ 396.89002 192.1
[M+K]+ 417.81936 185.7
[M+H-H2O]+ 361.85346 172.9
[M+HCOO]- 423.85440 171.7
[M+CH3COO]- 437.87005 220.6
[M+Na-2H]- 399.83087 176.3
[M]+ 378.85565 178.8
[M]- 378.85675 178.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe