CID 44149188

2-ethyl-2-(hydroxymethyl)propane-1,3-diyl adipate

Structural Information

Molecular Formula

C₁₂H₂₀O₅

SMILES

CCC1(COC(=O)CCCCC(=O)OC1)CO

InChI

InChI=1S/C12H20O5/c1-2-12(7-13)8-16-10(14)5-3-4-6-11(15)17-9-12/h13H,2-9H2,1H3

InChIKey

RNADTQNGMQIJIS-UHFFFAOYSA-N

Compound name

3-ethyl-3-(hydroxymethyl)-1,5-dioxacycloundecane-6,11-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.13107 Da
Monoisotopic Mass: 0.7
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]+	245.138346	152.2
[M+Na]+	267.120288	157.4
[M-H]-	243.123794	152.9
[M+NH4]+	262.164893	165.6
[M+K]+	283.094228	159.2
[M+H-H2O]+	227.128330	150.7
[M+HCOO]-	289.129271	167.4
[M+CH3COO]-	303.144921	183.0
[M+Na-2H]-	265.105736	156.3
[M]+	244.13052142	148.3
[M]-	244.13161858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.