CID 112882

62625-16-5

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 205.2
[M+Na]+ 519.00262 208.4
[M-H]- 495.00612 208.4
[M+NH4]+ 514.04722 207.9
[M+K]+ 534.97656 205.2
[M+H-H2O]+ 479.01066 197.1
[M+HCOO]- 541.01160 209.8
[M+CH3COO]- 555.02725 221.8
[M+Na-2H]- 516.98807 212.1
[M]+ 496.01285 209.9
[M]- 496.01395 209.9
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

No patent data available for this compound.