CID 24838540

7-methyl-2,6,9,12-tetraoxahexadecane

Structural Information

Molecular Formula

C₁₃H₂₈O₄

SMILES

CCCCOCCOCC(C)OCCCOC

InChI

InChI=1S/C13H28O4/c1-4-5-8-15-10-11-16-12-13(2)17-9-6-7-14-3/h13H,4-12H2,1-3H3

InChIKey

PXWCUJRVSZCPHE-UHFFFAOYSA-N

Compound name

1-[2-[2-(3-methoxypropoxy)propoxy]ethoxy]butane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1062
Patents: 248.19876 Da
Monoisotopic Mass: 1.7
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]+	249.206036	163.3
[M+Na]+	271.187978	167.2
[M-H]-	247.191484	162.2
[M+NH4]+	266.232583	180.6
[M+K]+	287.161918	167.6
[M+H-H2O]+	231.196020	156.9
[M+HCOO]-	293.196961	184.7
[M+CH3COO]-	307.212611	196.9
[M+Na-2H]-	269.173426	165.4
[M]+	248.19821142	172.4
[M]-	248.19930858	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe