CID 112875

62609-87-4

Structural Information

Molecular Formula
C20H14O10S2
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C=C3)O)S(=O)(=O)O)C4=CC(=C(C=C4)O)S(=O)(=O)O
InChI
InChI=1S/C20H14O10S2/c21-15-7-5-11(9-17(15)31(24,25)26)20(14-4-2-1-3-13(14)19(23)30-20)12-6-8-16(22)18(10-12)32(27,28)29/h1-10,21-22H,(H,24,25,26)(H,27,28,29)
InChIKey
MPRFJVJGZZFSPZ-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

478.00284 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.01012 202.8
[M+Na]+ 500.99206 210.9
[M-H]- 476.99556 209.1
[M+NH4]+ 496.03666 211.1
[M+K]+ 516.96600 207.9
[M+H-H2O]+ 461.00010 198.4
[M+HCOO]- 523.00104 208.3
[M+CH3COO]- 537.01669 220.7
[M+Na-2H]- 498.97751 210.0
[M]+ 478.00229 209.2
[M]- 478.00339 209.2
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.