CID 14632996

Alpha-turmerone

Structural Information

Molecular Formula
C15H22O
SMILES
CC1=CCC(C=C1)C(C)CC(=O)C=C(C)C
InChI
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-7,9,13-14H,8,10H2,1-4H3
InChIKey
XOCANRBEOZQNAQ-UHFFFAOYSA-N
Compound name
2-methyl-6-(4-methylcyclohexa-2,4-dien-1-yl)hept-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

229
Patents

218.16707 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 154.3
[M+Na]+ 241.15629 165.2
[M+NH4]+ 236.20089 162.1
[M+K]+ 257.13023 158.8
[M-H]- 217.15979 155.8
[M+Na-2H]- 239.14174 158.7
[M]+ 218.16652 156.2
[M]- 218.16762 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe