CID 257544

Nsc85650

Structural Information

Molecular Formula
C14H8Cl6O6S5
SMILES
C1=CC(=CC(=C1)S(=O)(=O)SC(Cl)(Cl)Cl)S(=O)(=O)C2=CC(=CC=C2)S(=O)(=O)SC(Cl)(Cl)Cl
InChI
InChI=1S/C14H8Cl6O6S5/c15-13(16,17)27-30(23,24)11-5-1-3-9(7-11)29(21,22)10-4-2-6-12(8-10)31(25,26)28-14(18,19)20/h1-8H
InChIKey
FDSGVDJRWRYVLP-UHFFFAOYSA-N
Compound name
1-(trichloromethylsulfanylsulfonyl)-3-[3-(trichloromethylsulfanylsulfonyl)phenyl]sulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.70557 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.71285 229.9
[M+Na]+ 664.69479 230.9
[M-H]- 640.69829 230.2
[M+NH4]+ 659.73939 231.6
[M+K]+ 680.66873 225.4
[M+H-H2O]+ 624.70283 228.0
[M+HCOO]- 686.70377 201.7
[M+CH3COO]- 700.71942 237.9
[M+Na-2H]- 662.68024 232.9
[M]+ 641.70502 223.9
[M]- 641.70612 223.9
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

No patent data available for this compound.