CID 118971466

1702552-21-3

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

C1CCC2(C1)CC3(CCC2=O)OCCO3

InChI

InChI=1S/C12H18O3/c13-10-3-6-12(14-7-8-15-12)9-11(10)4-1-2-5-11/h1-9H2

InChIKey

IPVBWTJJCQVBIY-UHFFFAOYSA-N

Compound name

8,11-dioxadispiro[4.1.47.35]tetradecan-14-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 210.1256 Da
Monoisotopic Mass: 1.3
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]+	211.132876	147.5
[M+Na]+	233.114818	152.8
[M-H]-	209.118324	155.5
[M+NH4]+	228.159423	171.0
[M+K]+	249.088758	152.8
[M+H-H2O]+	193.122860	143.2
[M+HCOO]-	255.123801	164.2
[M+CH3COO]-	269.139451	160.0
[M+Na-2H]-	231.100266	151.7
[M]+	210.12505142	141.9
[M]-	210.12614858	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe