CID 12589444

Disodium bis(4-chloro-3-sulfophenyl)sulfone

Structural Information

Molecular Formula
C12H8Cl2O8S3
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C12H8Cl2O8S3/c13-9-3-1-7(5-11(9)24(17,18)19)23(15,16)8-2-4-10(14)12(6-8)25(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)
InChIKey
BPKRQILILJMQDA-UHFFFAOYSA-N
Compound name
2-chloro-5-(4-chloro-3-sulfophenyl)sulfonylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

344
Patents

445.87582 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.88310 186.9
[M+Na]+ 468.86504 195.3
[M-H]- 444.86854 190.9
[M+NH4]+ 463.90964 195.9
[M+K]+ 484.83898 187.5
[M+H-H2O]+ 428.87308 183.5
[M+HCOO]- 490.87402 182.1
[M+CH3COO]- 504.88967 211.2
[M+Na-2H]- 466.85049 192.5
[M]+ 445.87527 193.1
[M]- 445.87637 193.1
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