CID 5366074

Damascenone

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

C/C=C/C(=O)C1=C(C=CCC1(C)C)C

InChI

InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+

InChIKey

POIARNZEYGURDG-FNORWQNLSA-N

Compound name

(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 92
References: 15523
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]+	191.14305	144.7
[M+Na]+	213.12499	157.2
[M+NH4]+	208.16959	154.5
[M+K]+	229.09893	148.3
[M-H]-	189.12849	146.8
[M+Na-2H]-	211.11044	151.8
[M]+	190.13522	147.2
[M]-	190.13632	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe