CID 116500

Benzenesulfinic acid, 2,2'-trithiobis(4-chloro-m-phenylene)bis(5-chloro-, disodium salt, trihydrate

Structural Information

Molecular Formula
C24H14Cl4O4S5
SMILES
C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)S(=O)O)SSSC3=C(C=CC(=C3)C4=C(C=C(C=C4)Cl)S(=O)O)Cl)Cl
InChI
InChI=1S/C24H14Cl4O4S5/c25-15-3-5-17(23(11-15)36(29)30)13-1-7-19(27)21(9-13)33-35-34-22-10-14(2-8-20(22)28)18-6-4-16(26)12-24(18)37(31)32/h1-12H,(H,29,30)(H,31,32)
InChIKey
BWZWWEVGCILDCJ-UHFFFAOYSA-N
Compound name
5-chloro-2-[4-chloro-3-[[2-chloro-5-(4-chloro-2-sulfinophenyl)phenyl]trisulfanyl]phenyl]benzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.82495 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.83223 237.5
[M+Na]+ 688.81417 250.3
[M+NH4]+ 683.85877 243.8
[M+K]+ 704.78811 234.7
[M-H]- 664.81767 242.6
[M+Na-2H]- 686.79962 241.9
[M]+ 665.82440 243.5
[M]- 665.82550 243.5
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.