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 134.7
[M+Na]+ 233.00565 143.6
[M-H]- 209.00915 138.8
[M+NH4]+ 228.05025 152.5
[M+K]+ 248.97959 146.6
[M+H-H2O]+ 193.01369 131.7
[M+HCOO]- 255.01463 153.8
[M+CH3COO]- 269.03028 180.9
[M+Na-2H]- 230.99110 139.1
[M]+ 210.01588 133.9
[M]- 210.01698 133.9
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.