CID 12589444

51698-33-0

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

296
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 200.4
[M+Na]+ 468.86504 210.1
[M+NH4]+ 463.90964 204.1
[M+K]+ 484.83898 202.1
[M-H]- 444.86854 198.5
[M+Na-2H]- 466.85049 203.0
[M]+ 445.87527 202.9
[M]- 445.87637 202.9
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

patents stripe