CID 15897831

1,6-heptadien-3-one, 2-cyclohexyl-

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

C=CCCC(=O)C(=C)C1CCCCC1

InChI

InChI=1S/C13H20O/c1-3-4-10-13(14)11(2)12-8-6-5-7-9-12/h3,12H,1-2,4-10H2

InChIKey

WJWBVJLPGOYBGM-UHFFFAOYSA-N

Compound name

2-cyclohexylhepta-1,6-dien-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 462
Patents: 192.15141 Da
Monoisotopic Mass: 4.1
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	148.6
[M+Na]+	215.14063	158.0
[M+NH4]+	210.18523	156.4
[M+K]+	231.11457	151.4
[M-H]-	191.14413	149.7
[M+Na-2H]-	213.12608	152.1
[M]+	192.15086	149.9
[M]-	192.15196	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe