CID 522417

Tagetonol

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC(C)CC(=O)CC(C)(C=C)O

InChI

InChI=1S/C10H18O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5,8,12H,1,6-7H2,2-4H3

InChIKey

HPKAJXIDKBSLHJ-UHFFFAOYSA-N

Compound name

6-hydroxy-2,6-dimethyloct-7-en-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 170.13068 Da
Monoisotopic Mass: 1.3
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]+	171.13796	140.3
[M+Na]+	193.11990	146.1
[M-H]-	169.12340	139.1
[M+NH4]+	188.16450	160.2
[M+K]+	209.09384	145.0
[M+H-H2O]+	153.12794	136.4
[M+HCOO]-	215.12888	158.7
[M+CH3COO]-	229.14453	180.7
[M+Na-2H]-	191.10535	143.1
[M]+	170.13013	141.0
[M]-	170.13123	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe