CID 86559

17369-61-8

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CCC1(C(C(=CC(=O)C1C)C)C)C

InChI

InChI=1S/C12H20O/c1-6-12(5)9(3)8(2)7-11(13)10(12)4/h7,9-10H,6H2,1-5H3

InChIKey

NWRKGLAPSUFTME-UHFFFAOYSA-N

Compound name

5-ethyl-3,4,5,6-tetramethylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 180.15141 Da
Monoisotopic Mass: 3.1
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]+	181.15869	137.1
[M+Na]+	203.14063	146.2
[M-H]-	179.14413	141.5
[M+NH4]+	198.18523	160.4
[M+K]+	219.11457	144.5
[M+H-H2O]+	163.14867	133.3
[M+HCOO]-	225.14961	158.3
[M+CH3COO]-	239.16526	186.5
[M+Na-2H]-	201.12608	140.7
[M]+	180.15086	138.0
[M]-	180.15196	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe