CID 104154

Dtxsid30890875

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

138
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 204.5
[M+Na]+ 500.99206 212.4
[M-H]- 476.99556 213.1
[M+NH4]+ 496.03666 213.8
[M+K]+ 516.96600 210.6
[M+H-H2O]+ 461.00010 199.2
[M+HCOO]- 523.00104 213.2
[M+CH3COO]- 537.01669 221.4
[M+Na-2H]- 498.97751 213.0
[M]+ 478.00229 213.3
[M]- 478.00339 213.3
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