CID 518886

Triethylene glycol dipropionate

Structural Information

Molecular Formula

C₁₂H₂₂O₆

SMILES

CCC(=O)OCCOCCOCCOC(=O)CC

InChI

InChI=1S/C12H22O6/c1-3-11(13)17-9-7-15-5-6-16-8-10-18-12(14)4-2/h3-10H2,1-2H3

InChIKey

AWKXKNCCQLNZDB-UHFFFAOYSA-N

Compound name

2-[2-(2-propanoyloxyethoxy)ethoxy]ethyl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1021
Patents: 262.14163 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]+	263.14891	160.8
[M+Na]+	285.13085	167.7
[M+NH4]+	280.17545	164.9
[M+K]+	301.10479	164.0
[M-H]-	261.13435	157.0
[M+Na-2H]-	283.11630	160.6
[M]+	262.14108	160.1
[M]-	262.14218	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe