CID 4152154

Bicyclo(10.2.2)hexadeca-1(15),12(16),13-trien-6-one

Structural Information

Molecular Formula
C16H22O
SMILES
C1CCC(=O)CCCCC2=CC=C(CC1)C=C2
InChI
InChI=1S/C16H22O/c17-16-8-3-1-2-6-14-10-12-15(13-11-14)7-4-5-9-16/h10-13H,1-9H2
InChIKey
ZTTMERVBBRDHKD-UHFFFAOYSA-N
Compound name
bicyclo[10.2.2]hexadeca-1(14),12,15-trien-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.16707 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.17435 167.4
[M+Na]+ 253.15629 167.0
[M-H]- 229.15979 151.5
[M+NH4]+ 248.20089 186.0
[M+K]+ 269.13023 166.2
[M+H-H2O]+ 213.16433 168.4
[M+HCOO]- 275.16527 170.8
[M+CH3COO]- 289.18092 171.5
[M+Na-2H]- 251.14174 176.7
[M]+ 230.16652 164.6
[M]- 230.16762 164.6
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.