CID 162480

Diethylene glycol dihexanoate

Structural Information

Molecular Formula

C₁₆H₃₀O₅

SMILES

CCCCCC(=O)OCCOCCOC(=O)CCCCC

InChI

InChI=1S/C16H30O5/c1-3-5-7-9-15(17)20-13-11-19-12-14-21-16(18)10-8-6-4-2/h3-14H2,1-2H3

InChIKey

XSTGQVSZAOQMPN-UHFFFAOYSA-N

Compound name

2-(2-hexanoyloxyethoxy)ethyl hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 302.20932 Da
Monoisotopic Mass: 3.7
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]+	303.21660	175.5
[M+Na]+	325.19854	182.0
[M+NH4]+	320.24314	179.5
[M+K]+	341.17248	176.9
[M-H]-	301.20204	172.1
[M+Na-2H]-	323.18399	174.8
[M]+	302.20877	174.9
[M]-	302.20987	174.9

Literature stripe

literature stripe

Patent stripe

patents stripe