CID 387177

209-53-0

Structural Information

Molecular Formula
C12H8O
SMILES
C1=CC2=C3C(=COC3=CC=C2)C=C1
InChI
InChI=1S/C12H8O/c1-2-5-10-8-13-11-7-3-6-9(4-1)12(10)11/h1-8H
InChIKey
LVPPKGKYUKHMAB-UHFFFAOYSA-N
Compound name
3-oxatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.05751 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06479 130.4
[M+Na]+ 191.04673 140.3
[M-H]- 167.05023 138.2
[M+NH4]+ 186.09133 152.9
[M+K]+ 207.02067 140.8
[M+H-H2O]+ 151.05477 127.6
[M+HCOO]- 213.05571 154.8
[M+CH3COO]- 227.07136 145.7
[M+Na-2H]- 189.03218 141.5
[M]+ 168.05696 132.4
[M]- 168.05806 132.4
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.