CID 12679071

51951-05-4

Structural Information

Molecular Formula

C₈H₁₆O₆

SMILES

C(COCCOCCOCC(=O)O)O

InChI

InChI=1S/C8H16O6/c9-1-2-12-3-4-13-5-6-14-7-8(10)11/h9H,1-7H2,(H,10,11)

InChIKey

NUAYEVLSVMOUPE-UHFFFAOYSA-N

Compound name

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 382
Patents: 208.09468 Da
Monoisotopic Mass: -1.3
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]+	209.101956	144.2
[M+Na]+	231.083898	149.4
[M-H]-	207.087404	141.0
[M+NH4]+	226.128503	161.3
[M+K]+	247.057838	149.6
[M+H-H2O]+	191.091940	138.6
[M+HCOO]-	253.092881	164.8
[M+CH3COO]-	267.108531	180.0
[M+Na-2H]-	229.069346	148.0
[M]+	208.09413142	149.7
[M]-	208.09522858	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe