CID 3114051

6,7-diphenyl-3-oxabicyclo(3.1.1)heptane-2,4-dione

Structural Information

Molecular Formula
C18H14O3
SMILES
C1=CC=C(C=C1)C2C3C(C2C(=O)OC3=O)C4=CC=CC=C4
InChI
InChI=1S/C18H14O3/c19-17-15-13(11-7-3-1-4-8-11)16(18(20)21-17)14(15)12-9-5-2-6-10-12/h1-10,13-16H
InChIKey
JPXMLOQBLUIBHW-UHFFFAOYSA-N
Compound name
6,7-diphenyl-3-oxabicyclo[3.1.1]heptane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

278.0943 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10158 154.5
[M+Na]+ 301.08352 161.8
[M-H]- 277.08702 164.2
[M+NH4]+ 296.12812 164.4
[M+K]+ 317.05746 161.9
[M+H-H2O]+ 261.09156 141.7
[M+HCOO]- 323.09250 172.7
[M+CH3COO]- 337.10815 166.6
[M+Na-2H]- 299.06897 160.5
[M]+ 278.09375 163.5
[M]- 278.09485 163.5
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

patents stripe