CID 71360448

1,3,5-bisabolatrien-10-one

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

218.16707 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 153.5
[M+Na]+ 241.15629 165.3
[M+NH4]+ 236.20089 161.6
[M+K]+ 257.13023 158.8
[M-H]- 217.15979 155.5
[M+Na-2H]- 239.14174 158.9
[M]+ 218.16652 155.7
[M]- 218.16762 155.7
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

No patent data available for this compound.