CID 172844

3-ethyl-8,11(or 9,11)-dimethyl-2,4-dioxaspiro(5.5)undec-8-ene

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCC1OCC2(CC(=CCC2C)C)CO1

InChI

InChI=1S/C13H22O2/c1-4-12-14-8-13(9-15-12)7-10(2)5-6-11(13)3/h5,11-12H,4,6-9H2,1-3H3

InChIKey

OIUVCPKUZFAQIY-UHFFFAOYSA-N

Compound name

3-ethyl-8,11-dimethyl-2,4-dioxaspiro[5.5]undec-8-ene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 21
Patents: 210.16199 Da
Monoisotopic Mass: 2.7
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]+	211.169266	148.5
[M+Na]+	233.151208	154.2
[M-H]-	209.154714	154.9
[M+NH4]+	228.195813	167.3
[M+K]+	249.125148	154.7
[M+H-H2O]+	193.159250	142.7
[M+HCOO]-	255.160191	164.6
[M+CH3COO]-	269.175841	187.1
[M+Na-2H]-	231.136656	154.3
[M]+	210.16144142	146.1
[M]-	210.16253858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe