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]+ 219.174346 149.3
[M+Na]+ 241.156288 154.1
[M-H]- 217.159794 150.4
[M+NH4]+ 236.200893 165.1
[M+K]+ 257.130228 152.6
[M+H-H2O]+ 201.164330 146.5
[M+HCOO]- 263.165271 168.7
[M+CH3COO]- 277.180921 184.7
[M+Na-2H]- 239.141736 151.2
[M]+ 218.16652142 143.6
[M]- 218.16761858 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.