CID 163000

Benzenesulfonic acid, 3,3'-sulfonylbis-, disodium salt

Structural Information

Molecular Formula
C12H10O8S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)S(=O)(=O)C2=CC(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C12H10O8S3/c13-21(14,9-3-1-5-11(7-9)22(15,16)17)10-4-2-6-12(8-10)23(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)
InChIKey
FEOSEXDRZIIBNX-UHFFFAOYSA-N
Compound name
3-(3-sulfophenyl)sulfonylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

939
Patents

377.95377 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.96105 183.5
[M+Na]+ 400.94299 190.6
[M-H]- 376.94649 185.9
[M+NH4]+ 395.98759 192.9
[M+K]+ 416.91693 183.4
[M+H-H2O]+ 360.95103 176.9
[M+HCOO]- 422.95197 187.1
[M+CH3COO]- 436.96762 201.3
[M+Na-2H]- 398.92844 190.0
[M]+ 377.95322 185.9
[M]- 377.95432 185.9
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