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]+ 169.064786 130.4
[M+Na]+ 191.046728 140.3
[M-H]- 167.050234 138.2
[M+NH4]+ 186.091333 152.9
[M+K]+ 207.020668 140.8
[M+H-H2O]+ 151.054770 127.6
[M+HCOO]- 213.055711 154.8
[M+CH3COO]- 227.071361 145.7
[M+Na-2H]- 189.032176 141.5
[M]+ 168.05696142 132.4
[M]- 168.05805858 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.