CID 3085588

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

Structural Information

Molecular Formula
C17H24O
SMILES
CC=CC(=O)C1=CCCC=C(CCC=CCC1)C
InChI
InChI=1S/C17H24O/c1-3-10-17(18)16-13-7-5-4-6-11-15(2)12-8-9-14-16/h3-5,10,12,14H,6-9,11,13H2,1-2H3
InChIKey
UKGBTZQRUMBTFA-UHFFFAOYSA-N
Compound name
1-(6-methylcyclododeca-1,5,9-trien-1-yl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.18271 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.189986 157.4
[M+Na]+ 267.171928 161.7
[M-H]- 243.175434 158.1
[M+NH4]+ 262.216533 172.1
[M+K]+ 283.145868 159.0
[M+H-H2O]+ 227.179970 154.2
[M+HCOO]- 289.180911 176.3
[M+CH3COO]- 303.196561 189.2
[M+Na-2H]- 265.157376 158.1
[M]+ 244.18216142 151.6
[M]- 244.18325858 151.6
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.