CID 6436890

Methylisopseudoionone

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CC(=CCC/C(=C/C=C(\C)/C(=O)C)/C)C

InChI

InChI=1S/C14H22O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,9-10H,6,8H2,1-5H3/b12-9+,13-10+

InChIKey

PRMAVUPVLGOONQ-JOWSBRCASA-N

Compound name

(3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 187
Patents: 206.16707 Da
Monoisotopic Mass: 4.3
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	152.7
[M+Na]+	229.156288	157.3
[M-H]-	205.159794	152.2
[M+NH4]+	224.200893	171.8
[M+K]+	245.130228	154.9
[M+H-H2O]+	189.164330	147.8
[M+HCOO]-	251.165271	171.1
[M+CH3COO]-	265.180921	191.1
[M+Na-2H]-	227.141736	150.8
[M]+	206.16652142	152.9
[M]-	206.16761858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe