CID 513913

Schembl434869

Structural Information

Molecular Formula
C17H8O6
SMILES
C1=CC2=C(C=C1CC3=CC4=C(C=C3)C(=O)OC4=O)C(=O)OC2=O
InChI
InChI=1S/C17H8O6/c18-14-10-3-1-8(6-12(10)16(20)22-14)5-9-2-4-11-13(7-9)17(21)23-15(11)19/h1-4,6-7H,5H2
InChIKey
IKPDWXPKZUEPFR-UHFFFAOYSA-N
Compound name
5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

372
Patents

308.03207 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.03935 162.7
[M+Na]+ 331.02129 174.6
[M-H]- 307.02479 174.3
[M+NH4]+ 326.06589 180.8
[M+K]+ 346.99523 172.7
[M+H-H2O]+ 291.02933 158.4
[M+HCOO]- 353.03027 184.2
[M+CH3COO]- 367.04592 177.1
[M+Na-2H]- 329.00674 165.7
[M]+ 308.03152 168.7
[M]- 308.03262 168.7
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