CID 6437467

Methyl alpha-ionylacetate

Structural Information

Molecular Formula

C₁₆H₂₆O₂

SMILES

CC1=CCCC(C1/C=C(\C)/C(C)OC(=O)C)(C)C

InChI

InChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+

InChIKey

TYUPZTIJMKMYHL-ZRDIBKRKSA-N

Compound name

[(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 47
Patents: 250.19328 Da
Monoisotopic Mass: 4.2
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]+	251.20056	159.9
[M+Na]+	273.18250	165.1
[M-H]-	249.18600	163.0
[M+NH4]+	268.22710	179.5
[M+K]+	289.15644	163.7
[M+H-H2O]+	233.19054	155.1
[M+HCOO]-	295.19148	177.2
[M+CH3COO]-	309.20713	198.6
[M+Na-2H]-	271.16795	158.9
[M]+	250.19273	160.1
[M]-	250.19383	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe