CID 104154

52322-16-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
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 200.3
[M+Na]+ 500.99206 210.5
[M+NH4]+ 496.03666 205.3
[M+K]+ 516.96600 204.7
[M-H]- 476.99556 202.3
[M+Na-2H]- 498.97751 207.3
[M]+ 478.00229 203.3
[M]- 478.00339 203.3
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

patents stripe