CID 75682

2540-99-0

Structural Information

Molecular Formula
C16H6O8S
SMILES
C1=CC2=C(C=C1S(=O)(=O)C3=CC4=C(C=C3)C(=O)OC4=O)C(=O)OC2=O
InChI
InChI=1S/C16H6O8S/c17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18/h1-6H
InChIKey
ZHBXLZQQVCDGPA-UHFFFAOYSA-N
Compound name
5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12709
Patents

357.97833 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.98561 173.4
[M+Na]+ 380.96755 185.9
[M-H]- 356.97105 185.3
[M+NH4]+ 376.01215 189.9
[M+K]+ 396.94149 185.1
[M+H-H2O]+ 340.97559 170.9
[M+HCOO]- 402.97653 189.9
[M+CH3COO]- 416.99218 209.4
[M+Na-2H]- 378.95300 177.2
[M]+ 357.97778 182.9
[M]- 357.97888 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe