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

6
Annotation Hits: 1
References: 935
Patents: 206.16707 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	207.17435	147.9
[M+Na]+	229.15629	154.4
[M-H]-	205.15979	151.2
[M+NH4]+	224.20089	169.4
[M+K]+	245.13023	151.9
[M+H-H2O]+	189.16433	143.2
[M+HCOO]-	251.16527	167.6
[M+CH3COO]-	265.18092	189.5
[M+Na-2H]-	227.14174	150.3
[M]+	206.16652	147.2
[M]-	206.16762	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe