CID 102514911

Stipitaldehydate

Structural Information

Molecular Formula
C9H6O6
SMILES
C1=C2C(OC(=O)C2=C(C=C(C1=O)O)O)O
InChI
InChI=1S/C9H6O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,8,12-13H,(H,10,11)
InChIKey
JYTSRINXSVGLRE-UHFFFAOYSA-N
Compound name
3,6,8-trihydroxy-3H-cyclohepta[c]furan-1,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

210.01643 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.02371 138.7
[M+Na]+ 233.00565 147.3
[M+NH4]+ 228.05025 143.9
[M+K]+ 248.97959 148.2
[M-H]- 209.00915 138.3
[M+Na-2H]- 230.99110 139.9
[M]+ 210.01588 139.5
[M]- 210.01698 139.5
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

No patent data available for this compound.