CID 5375218

Beta-methylionone

Structural Information

Molecular Formula
C14H22O
SMILES
CCC(=O)/C=C/C1=C(CCCC1(C)C)C
InChI
InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+
InChIKey
LMWNGLDCJDIIBR-CMDGGOBGSA-N
Compound name
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

915
Patents

206.16707 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.17435 150.8
[M+Na]+ 229.15629 162.2
[M+NH4]+ 224.20089 160.5
[M+K]+ 245.13023 153.2
[M-H]- 205.15979 152.7
[M+Na-2H]- 227.14174 156.7
[M]+ 206.16652 153.1
[M]- 206.16762 153.1
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