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
2
Annotation Hits

0
References

143
Patents

478.00284 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.010116 204.5
[M+Na]+ 500.992058 212.4
[M-H]- 476.995564 213.1
[M+NH4]+ 496.036663 213.8
[M+K]+ 516.965998 210.6
[M+H-H2O]+ 461.000100 199.2
[M+HCOO]- 523.001041 213.2
[M+CH3COO]- 537.016691 221.4
[M+Na-2H]- 498.977506 213.0
[M]+ 478.00229142 213.3
[M]- 478.00338858 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