CID 3034414

56974-05-1

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CC=CCCC(=O)C1=CCCC(C1)(C)C

InChI

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

InChIKey

HGDOXCOJACXMSA-UHFFFAOYSA-N

Compound name

1-(5,5-dimethylcyclohexen-1-yl)hex-4-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
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	149.5
[M+Na]+	229.15629	155.0
[M-H]-	205.15979	152.4
[M+NH4]+	224.20089	170.6
[M+K]+	245.13023	152.4
[M+H-H2O]+	189.16433	144.4
[M+HCOO]-	251.16527	169.2
[M+CH3COO]-	265.18092	188.3
[M+Na-2H]-	227.14174	152.4
[M]+	206.16652	148.4
[M]-	206.16762	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe