CID 60542

Tebufelone

Structural Information

Molecular Formula

C₂₀H₂₈O₂

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CCCC#C

InChI

InChI=1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3

InChIKey

ZHXUEUKVDMWSKV-UHFFFAOYSA-N

Compound name

1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-yn-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 23
References: 4468
Patents: 300.20892 Da
Monoisotopic Mass: 5.5
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]+	301.216196	178.1
[M+Na]+	323.198138	186.7
[M-H]-	299.201644	179.2
[M+NH4]+	318.242743	191.8
[M+K]+	339.172078	182.0
[M+H-H2O]+	283.206180	167.1
[M+HCOO]-	345.207121	189.1
[M+CH3COO]-	359.222771	212.6
[M+Na-2H]-	321.183586	177.6
[M]+	300.20837142	175.3
[M]-	300.20946858	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe