CID 172749

71173-84-7

Structural Information

Molecular Formula
C12H10O8S3
SMILES
C1=CC=C(C(=C1)S(=O)(=O)C2=CC=CC=C2S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C12H10O8S3/c13-21(14,9-5-1-3-7-11(9)22(15,16)17)10-6-2-4-8-12(10)23(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)
InChIKey
QIRMQVSSTXVAGL-UHFFFAOYSA-N
Compound name
2-(2-sulfophenyl)sulfonylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

377.95377 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.96105 181.6
[M+Na]+ 400.94299 189.9
[M+NH4]+ 395.98759 185.3
[M+K]+ 416.91693 183.3
[M-H]- 376.94649 179.8
[M+Na-2H]- 398.92844 185.3
[M]+ 377.95322 183.4
[M]- 377.95432 183.4
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