CID 112882

2-[hydroxy-bis(4-sulfooxyphenyl)methyl]benzoic acid

Structural Information

Molecular Formula
C20H16O11S2
SMILES
C1=CC=C(C(=C1)C(=O)O)C(C2=CC=C(C=C2)OS(=O)(=O)O)(C3=CC=C(C=C3)OS(=O)(=O)O)O
InChI
InChI=1S/C20H16O11S2/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29/h1-12,23H,(H,21,22)(H,24,25,26)(H,27,28,29)
InChIKey
PWJNVIYEFADGKL-UHFFFAOYSA-N
Compound name
2-[hydroxy-bis(4-sulfooxyphenyl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.0134 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.02068 203.1
[M+Na]+ 519.00262 211.0
[M+NH4]+ 514.04722 204.4
[M+K]+ 534.97656 207.9
[M-H]- 495.00612 201.6
[M+Na-2H]- 516.98807 208.5
[M]+ 496.01285 204.3
[M]- 496.01395 204.3
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.