CID 94373

Pseudomethylionone

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CCC(=O)C=CC=C(C)CCC=C(C)C

InChI

InChI=1S/C14H22O/c1-5-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,10-11H,5-6,9H2,1-4H3

InChIKey

SPHLZZZXIWUZNM-UHFFFAOYSA-N

Compound name

7,11-dimethyldodeca-4,6,10-trien-3-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 186
Patents: 206.16707 Da
Monoisotopic Mass: 4.4
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]+	207.174346	153.0
[M+Na]+	229.156288	157.9
[M-H]-	205.159794	152.5
[M+NH4]+	224.200893	172.2
[M+K]+	245.130228	155.0
[M+H-H2O]+	189.164330	148.0
[M+HCOO]-	251.165271	172.4
[M+CH3COO]-	265.180921	190.2
[M+Na-2H]-	227.141736	152.4
[M]+	206.16652142	153.9
[M]-	206.16761858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe