CID 601176

4,8-cyclododecadien-1-one

Structural Information

Molecular Formula
C12H18O
SMILES
C1CC=CCCC=CCCC(=O)C1
InChI
InChI=1S/C12H18O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h2,4-5,7H,1,3,6,8-11H2
InChIKey
AZSAUMXEXMBZBS-UHFFFAOYSA-N
Compound name
cyclododeca-4,8-dien-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

390
Patents

178.13577 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.143046 138.0
[M+Na]+ 201.124988 142.2
[M-H]- 177.128494 138.7
[M+NH4]+ 196.169593 155.0
[M+K]+ 217.098928 141.3
[M+H-H2O]+ 161.133030 135.3
[M+HCOO]- 223.133971 157.9
[M+CH3COO]- 237.149621 174.2
[M+Na-2H]- 199.110436 142.3
[M]+ 178.13522142 130.0
[M]- 178.13631858 130.0
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

patents stripe