CID 3085589

Ethanone, 1-[methyl-1,5,9(or 2,6,10)-cyclododecatrien-1-yl]-

Structural Information

Molecular Formula
C15H22O
SMILES
CC1=CCCC=C(CCC=CCC1)C(=O)C
InChI
InChI=1S/C15H22O/c1-13-9-5-3-4-6-11-15(14(2)16)12-8-7-10-13/h3-4,10,12H,5-9,11H2,1-2H3
InChIKey
IBCBTMDFULHIOO-UHFFFAOYSA-N
Compound name
1-(6-methylcyclododeca-1,5,9-trien-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.16707 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 149.3
[M+Na]+ 241.15629 154.1
[M-H]- 217.15979 150.4
[M+NH4]+ 236.20089 165.1
[M+K]+ 257.13023 152.6
[M+H-H2O]+ 201.16433 146.5
[M+HCOO]- 263.16527 168.7
[M+CH3COO]- 277.18092 184.7
[M+Na-2H]- 239.14174 151.2
[M]+ 218.16652 143.6
[M]- 218.16762 143.6
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.