CID 103384

65416-17-3

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CCC1CC(=C(C(=O)C1C)C)CC

InChI

InChI=1S/C12H20O/c1-5-10-7-11(6-2)9(4)12(13)8(10)3/h8,10H,5-7H2,1-4H3

InChIKey

QPWHFFFXFHDUMZ-UHFFFAOYSA-N

Compound name

3,5-diethyl-2,6-dimethylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 180.15141 Da
Monoisotopic Mass: 3.2
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	139.6
[M+Na]+	203.14063	147.8
[M-H]-	179.14413	143.6
[M+NH4]+	198.18523	160.9
[M+K]+	219.11457	145.8
[M+H-H2O]+	163.14867	134.8
[M+HCOO]-	225.14961	160.8
[M+CH3COO]-	239.16526	186.9
[M+Na-2H]-	201.12608	141.8
[M]+	180.15086	140.1
[M]-	180.15196	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe