CID 21118774

Schembl6551203

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CCC1=C(C(CCC1=O)(C)C)CC

InChI

InChI=1S/C12H20O/c1-5-9-10(6-2)12(3,4)8-7-11(9)13/h5-8H2,1-4H3

InChIKey

IYSJRSILOKLCIF-UHFFFAOYSA-N

Compound name

2,3-diethyl-4,4-dimethylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 180.15141 Da
Monoisotopic Mass: 2.9
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]+	181.158686	138.7
[M+Na]+	203.140628	146.9
[M-H]-	179.144134	142.7
[M+NH4]+	198.185233	161.7
[M+K]+	219.114568	145.1
[M+H-H2O]+	163.148670	134.5
[M+HCOO]-	225.149611	159.9
[M+CH3COO]-	239.165261	185.3
[M+Na-2H]-	201.126076	142.9
[M]+	180.15086142	139.2
[M]-	180.15195858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe