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]+ 211.023706 134.7
[M+Na]+ 233.005648 143.6
[M-H]- 209.009154 138.8
[M+NH4]+ 228.050253 152.5
[M+K]+ 248.979588 146.6
[M+H-H2O]+ 193.013690 131.7
[M+HCOO]- 255.014631 153.8
[M+CH3COO]- 269.030281 180.9
[M+Na-2H]- 230.991096 139.1
[M]+ 210.01588142 133.9
[M]- 210.01697858 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.