CID 5281571

2,3,4,6-tetrahydroxy-5h-benzocyclohepten-5-one

Structural Information

Molecular Formula
C11H8O5
SMILES
C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)O)O
InChI
InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
InChIKey
WDGFFVCWBZVLCE-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrahydroxybenzo[7]annulen-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

97
References

3992
Patents

220.03717 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04445 139.4
[M+Na]+ 243.02639 150.9
[M+NH4]+ 238.07099 145.4
[M+K]+ 259.00033 148.4
[M-H]- 219.02989 139.4
[M+Na-2H]- 241.01184 144.2
[M]+ 220.03662 140.9
[M]- 220.03772 140.9
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