CID 97842

2-methyl-1,5-dioxaspiro[5.5]undecane

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC1CCOC2(O1)CCCCC2

InChI

InChI=1S/C10H18O2/c1-9-5-8-11-10(12-9)6-3-2-4-7-10/h9H,2-8H2,1H3

InChIKey

AUXQNFDMCKINEC-UHFFFAOYSA-N

Compound name

4-methyl-1,5-dioxaspiro[5.5]undecane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 122
Patents: 170.13068 Da
Monoisotopic Mass: 2.2
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]+	171.137956	137.5
[M+Na]+	193.119898	141.4
[M-H]-	169.123404	143.3
[M+NH4]+	188.164503	157.1
[M+K]+	209.093838	142.9
[M+H-H2O]+	153.127940	131.7
[M+HCOO]-	215.128881	153.1
[M+CH3COO]-	229.144531	176.2
[M+Na-2H]-	191.105346	145.1
[M]+	170.13013142	131.7
[M]-	170.13122858	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe