CID 199932

2,2-diallylcyclohexanone

Structural Information

Molecular Formula
C12H18O
SMILES
C=CCC1(CCCCC1=O)CC=C
InChI
InChI=1S/C12H18O/c1-3-8-12(9-4-2)10-6-5-7-11(12)13/h3-4H,1-2,5-10H2
InChIKey
QFSGLPBMYINTJA-UHFFFAOYSA-N
Compound name
2,2-bis(prop-2-enyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

178.13577 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 140.4
[M+Na]+ 201.12499 146.2
[M-H]- 177.12849 143.3
[M+NH4]+ 196.16959 162.5
[M+K]+ 217.09893 143.3
[M+H-H2O]+ 161.13303 135.7
[M+HCOO]- 223.13397 160.5
[M+CH3COO]- 237.14962 181.6
[M+Na-2H]- 199.11044 144.7
[M]+ 178.13522 137.2
[M]- 178.13632 137.2
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