CID 3042419

59687-72-8

Structural Information

Molecular Formula
C20H18O9S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C(=C2)O)S(=O)(=O)O)OS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C20H18O9S3/c1-13-3-7-15(8-4-13)30(22,23)20-11-17(21)19(31(24,25)26)12-18(20)29-32(27,28)16-9-5-14(2)6-10-16/h3-12,21H,1-2H3,(H,24,25,26)
InChIKey
KZUUFBGNICKNLC-UHFFFAOYSA-N
Compound name
2-hydroxy-4-(4-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.0113 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.01858 211.8
[M+Na]+ 521.00052 218.0
[M-H]- 497.00402 216.9
[M+NH4]+ 516.04512 216.4
[M+K]+ 536.97446 211.1
[M+H-H2O]+ 481.00856 203.6
[M+HCOO]- 543.00950 214.5
[M+CH3COO]- 557.02515 226.3
[M+Na-2H]- 518.98597 217.6
[M]+ 498.01075 216.7
[M]- 498.01185 216.7
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.