CID 162480

Diethylene glycol, bis(caproate)

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: 43
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]+	303.216596	177.1
[M+Na]+	325.198538	180.2
[M-H]-	301.202044	175.6
[M+NH4]+	320.243143	192.1
[M+K]+	341.172478	179.6
[M+H-H2O]+	285.206580	170.2
[M+HCOO]-	347.207521	197.2
[M+CH3COO]-	361.223171	205.5
[M+Na-2H]-	323.183986	176.5
[M]+	302.20877142	186.6
[M]-	302.20986858	186.6

Literature stripe

literature stripe

Patent stripe

patents stripe