CID 23392621

1653-94-7

Structural Information

Molecular Formula

C₁₁H₂₀O

SMILES

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

InChI

InChI=1S/C11H20O/c1-10(2,3)8-7-9(12)11(4,5)6/h7-8H,1-6H3

InChIKey

JRTSXIAOCFBBPE-UHFFFAOYSA-N

Compound name

2,2,6,6-tetramethylhept-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 168.15141 Da
Monoisotopic Mass: 3.5
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]+	169.158686	139.7
[M+Na]+	191.140628	146.6
[M-H]-	167.144134	140.3
[M+NH4]+	186.185233	161.1
[M+K]+	207.114568	145.8
[M+H-H2O]+	151.148670	136.4
[M+HCOO]-	213.149611	158.7
[M+CH3COO]-	227.165261	182.0
[M+Na-2H]-	189.126076	144.8
[M]+	168.15086142	141.3
[M]-	168.15195858	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe