CID 112169

Einecs 274-184-8

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CC(C)C12CCC(C=C1)(C(C2)C(=O)C)C

InChI

InChI=1S/C14H22O/c1-10(2)14-7-5-13(4,6-8-14)12(9-14)11(3)15/h5,7,10,12H,6,8-9H2,1-4H3

InChIKey

FPUZVGQCOIRCIA-UHFFFAOYSA-N

Compound name

1-(1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 206.16707 Da
Monoisotopic Mass: 3.8
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]+	207.17435	154.0
[M+Na]+	229.15629	158.8
[M-H]-	205.15979	150.9
[M+NH4]+	224.20089	181.2
[M+K]+	245.13023	156.1
[M+H-H2O]+	189.16433	149.5
[M+HCOO]-	251.16527	163.8
[M+CH3COO]-	265.18092	194.3
[M+Na-2H]-	227.14174	162.6
[M]+	206.16652	156.1
[M]-	206.16762	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe