CID 5366077

Alpha-damascone

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

C/C=C/C(=O)C1C(=CCCC1(C)C)C

InChI

InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+

InChIKey

CRIGTVCBMUKRSL-FNORWQNLSA-N

Compound name

(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 7046
Patents: 192.15141 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]+	193.15869	143.3
[M+Na]+	215.14063	150.2
[M-H]-	191.14413	146.8
[M+NH4]+	210.18523	165.4
[M+K]+	231.11457	148.0
[M+H-H2O]+	175.14867	138.8
[M+HCOO]-	237.14961	163.3
[M+CH3COO]-	251.16526	186.4
[M+Na-2H]-	213.12608	146.2
[M]+	192.15086	142.2
[M]-	192.15196	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe