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]+ 231.174346 167.4
[M+Na]+ 253.156288 167.0
[M-H]- 229.159794 151.5
[M+NH4]+ 248.200893 186.0
[M+K]+ 269.130228 166.2
[M+H-H2O]+ 213.164330 168.4
[M+HCOO]- 275.165271 170.8
[M+CH3COO]- 289.180921 171.5
[M+Na-2H]- 251.141736 176.7
[M]+ 230.16652142 164.6
[M]- 230.16761858 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.