CID 1757003

Pseudoionone

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

CC(=CCC/C(=C/C=C/C(=O)C)/C)C

InChI

InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+

InChIKey

JXJIQCXXJGRKRJ-KOOBJXAQSA-N

Compound name

(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 8
References: 1969
Patents: 192.15141 Da
Monoisotopic Mass: 3.9
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	148.4
[M+Na]+	215.14063	153.6
[M-H]-	191.14413	148.0
[M+NH4]+	210.18523	168.1
[M+K]+	231.11457	151.0
[M+H-H2O]+	175.14867	143.5
[M+HCOO]-	237.14961	168.1
[M+CH3COO]-	251.16526	187.2
[M+Na-2H]-	213.12608	148.2
[M]+	192.15086	148.9
[M]-	192.15196	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe