CID 87086

5,8,10,13-tetraoxaheptadecane

Structural Information

Molecular Formula

C₁₃H₂₈O₄

SMILES

CCCCOCCOCOCCOCCCC

InChI

InChI=1S/C13H28O4/c1-3-5-7-14-9-11-16-13-17-12-10-15-8-6-4-2/h3-13H2,1-2H3

InChIKey

MHKHVNAGXJGYIT-UHFFFAOYSA-N

Compound name

1-[2-(2-butoxyethoxymethoxy)ethoxy]butane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 248.19876 Da
Monoisotopic Mass: 1.9
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]+	249.206036	162.3
[M+Na]+	271.187978	166.5
[M-H]-	247.191484	161.2
[M+NH4]+	266.232583	179.8
[M+K]+	287.161918	166.4
[M+H-H2O]+	231.196020	155.9
[M+HCOO]-	293.196961	184.8
[M+CH3COO]-	307.212611	196.2
[M+Na-2H]-	269.173426	165.8
[M]+	248.19821142	172.2
[M]-	248.19930858	172.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe