CID 5365976

Allyl alpha-ionone

Structural Information

Molecular Formula

C₁₆H₂₄O

SMILES

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

InChI

InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+

InChIKey

FXCYGAGBPZQRJE-ZHACJKMWSA-N

Compound name

(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 2991
Patents: 232.18271 Da
Monoisotopic Mass: 4.0
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]+	233.18999	155.3
[M+Na]+	255.17193	161.3
[M-H]-	231.17543	158.3
[M+NH4]+	250.21653	175.7
[M+K]+	271.14587	157.7
[M+H-H2O]+	215.17997	150.4
[M+HCOO]-	277.18091	174.6
[M+CH3COO]-	291.19656	194.6
[M+Na-2H]-	253.15738	156.7
[M]+	232.18216	154.7
[M]-	232.18326	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe