CID 6437739

Isobutyl ionone

Structural Information

Molecular Formula

C₁₆H₂₆O

SMILES

CC1=CCCC(C1/C=C/C(=O)CC(C)C)(C)C

InChI

InChI=1S/C16H26O/c1-12(2)11-14(17)8-9-15-13(3)7-6-10-16(15,4)5/h7-9,12,15H,6,10-11H2,1-5H3/b9-8+

InChIKey

QLDFUXZWCMSFEO-CMDGGOBGSA-N

Compound name

(E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 130
Patents: 234.19836 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]+	235.205636	156.7
[M+Na]+	257.187578	162.2
[M-H]-	233.191084	159.8
[M+NH4]+	252.232183	177.1
[M+K]+	273.161518	159.7
[M+H-H2O]+	217.195620	151.9
[M+HCOO]-	279.196561	174.8
[M+CH3COO]-	293.212211	196.4
[M+Na-2H]-	255.173026	156.9
[M]+	234.19781142	156.2
[M]-	234.19890858	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe