CID 68473438

Alpha-damascenone

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

C/C=C/C(=O)C1C(=CC=CC1(C)C)C

InChI

InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9,12H,1-4H3/b7-5+

InChIKey

JGBBQKAJVHEQJM-FNORWQNLSA-N

Compound name

(E)-1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 354
Patents: 190.13577 Da
Monoisotopic Mass: 3.2
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]+	191.143046	141.4
[M+Na]+	213.124988	149.4
[M-H]-	189.128494	145.3
[M+NH4]+	208.169593	163.7
[M+K]+	229.098928	146.9
[M+H-H2O]+	173.133030	136.9
[M+HCOO]-	235.133971	163.0
[M+CH3COO]-	249.149621	186.1
[M+Na-2H]-	211.110436	145.4
[M]+	190.13522142	141.8
[M]-	190.13631858	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe