CID 198184

2,8-dibenzylcyclooctanone

Structural Information

Molecular Formula
C22H26O
SMILES
C1CCC(C(=O)C(CC1)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C22H26O/c23-22-20(16-18-10-4-1-5-11-18)14-8-3-9-15-21(22)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20-21H,3,8-9,14-17H2
InChIKey
QRZUPJILJVGUFF-UHFFFAOYSA-N
Compound name
2,8-dibenzylcyclooctan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4762
Patents

306.19836 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.20564 162.8
[M+Na]+ 329.18758 166.1
[M-H]- 305.19108 166.6
[M+NH4]+ 324.23218 169.3
[M+K]+ 345.16152 164.5
[M+H-H2O]+ 289.19562 157.8
[M+HCOO]- 351.19656 171.2
[M+CH3COO]- 365.21221 166.7
[M+Na-2H]- 327.17303 161.7
[M]+ 306.19781 160.5
[M]- 306.19891 160.5
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