CID 16077320

Chembl374171

Structural Information

Molecular Formula
C17H12Cl4O4S2
SMILES
C1=CC(=C(C=C1Cl)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=C(C=CC(=C2)Cl)Cl)Cl
InChI
InChI=1S/C17H12Cl4O4S2/c18-14-1-3-16(20)12(9-14)5-7-26(22,23)11-27(24,25)8-6-13-10-15(19)2-4-17(13)21/h1-10H,11H2/b7-5+,8-6+
InChIKey
LDLIRJOFZHTDFE-KQQUZDAGSA-N
Compound name
1,4-dichloro-2-[(E)-2-[[(E)-2-(2,5-dichlorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

483.8931 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.90038 199.1
[M+Na]+ 506.88232 208.4
[M-H]- 482.88582 204.0
[M+NH4]+ 501.92692 209.2
[M+K]+ 522.85626 199.9
[M+H-H2O]+ 466.89036 195.7
[M+HCOO]- 528.89130 191.4
[M+CH3COO]- 542.90695 223.2
[M+Na-2H]- 504.86777 197.6
[M]+ 483.89255 205.6
[M]- 483.89365 205.6
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

patents stripe