CID 68183495

Schembl11973867

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CCC1(CCC=C(C1)C(=O)CCC=C)C

InChI

InChI=1S/C14H22O/c1-4-6-9-13(15)12-8-7-10-14(3,5-2)11-12/h4,8H,1,5-7,9-11H2,2-3H3

InChIKey

WUAPJQYLVHJBCV-UHFFFAOYSA-N

Compound name

1-(5-ethyl-5-methylcyclohexen-1-yl)pent-4-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 206.16707 Da
Monoisotopic Mass: 4.1
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]+	207.174346	149.3
[M+Na]+	229.156288	154.7
[M-H]-	205.159794	152.1
[M+NH4]+	224.200893	170.3
[M+K]+	245.130228	152.1
[M+H-H2O]+	189.164330	144.2
[M+HCOO]-	251.165271	168.9
[M+CH3COO]-	265.180921	189.0
[M+Na-2H]-	227.141736	152.2
[M]+	206.16652142	148.2
[M]-	206.16761858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe