CID 11230669

(1r,4r)-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene

Structural Information

Molecular Formula
C20H18
SMILES
C1C[C@@H]2C=C([C@H]1C=C2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C20H18/c1-3-7-15(8-4-1)19-13-18-12-11-17(19)14-20(18)16-9-5-2-6-10-16/h1-10,13-14,17-18H,11-12H2/t17-,18-/m1/s1
InChIKey
BDYBOFJAEBJDMI-QZTJIDSGSA-N
Compound name
(1R,4R)-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

258.14084 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14812 156.4
[M+Na]+ 281.13006 161.2
[M-H]- 257.13356 159.7
[M+NH4]+ 276.17466 177.0
[M+K]+ 297.10400 155.2
[M+H-H2O]+ 241.13810 148.1
[M+HCOO]- 303.13904 170.6
[M+CH3COO]- 317.15469 166.7
[M+Na-2H]- 279.11551 167.7
[M]+ 258.14029 156.9
[M]- 258.14139 156.9
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