CID 99733

5656-90-6

Structural Information

Molecular Formula
C12H8O3
SMILES
C1=CC2=C3C(=C1)C(OC(=O)C3=CC=C2)O
InChI
InChI=1S/C12H8O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6,11,13H
InChIKey
IKHBRFXMNHCNDC-UHFFFAOYSA-N
Compound name
4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

200.04735 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05463 137.4
[M+Na]+ 223.03657 146.9
[M-H]- 199.04007 142.1
[M+NH4]+ 218.08117 157.3
[M+K]+ 239.01051 144.6
[M+H-H2O]+ 183.04461 131.6
[M+HCOO]- 245.04555 156.3
[M+CH3COO]- 259.06120 151.1
[M+Na-2H]- 221.02202 147.3
[M]+ 200.04680 138.6
[M]- 200.04790 138.6
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