CID 638014

Beta-ionone

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=O)C

InChI

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

InChIKey

PSQYTAPXSHCGMF-BQYQJAHWSA-N

Compound name

(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 454
References: 18383
Patents: 192.15141 Da
Monoisotopic Mass: 2.9
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]+	193.15869	146.4
[M+Na]+	215.14063	158.0
[M+NH4]+	210.18523	156.2
[M+K]+	231.11457	149.3
[M-H]-	191.14413	148.3
[M+Na-2H]-	213.12608	152.5
[M]+	192.15086	148.7
[M]-	192.15196	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe