CID 14170910

1,4-dioxaspiro[4.6]undecan-8-one

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

C1CC(=O)CCC2(C1)OCCO2

InChI

InChI=1S/C9H14O3/c10-8-2-1-4-9(5-3-8)11-6-7-12-9/h1-7H2

InChIKey

IZELAGGXOUSOTJ-UHFFFAOYSA-N

Compound name

1,4-dioxaspiro[4.6]undecan-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 170.0943 Da
Monoisotopic Mass: 0.2
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]+	171.101576	131.0
[M+Na]+	193.083518	134.5
[M-H]-	169.087024	137.9
[M+NH4]+	188.128123	150.6
[M+K]+	209.057458	138.2
[M+H-H2O]+	153.091560	126.5
[M+HCOO]-	215.092501	148.6
[M+CH3COO]-	229.108151	143.5
[M+Na-2H]-	191.068966	137.3
[M]+	170.09375142	124.5
[M]-	170.09484858	124.5

Literature stripe

literature stripe

Patent stripe

patents stripe