CID 104160

Einecs 257-858-6

Structural Information

Molecular Formula

C₈H₁₆O₅

SMILES

CC(=O)OCCOCCOCCO

InChI

InChI=1S/C8H16O5/c1-8(10)13-7-6-12-5-4-11-3-2-9/h9H,2-7H2,1H3

InChIKey

HZIJXNRGQFAGJR-UHFFFAOYSA-N

Compound name

2-[2-(2-hydroxyethoxy)ethoxy]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 585
Patents: 192.09978 Da
Monoisotopic Mass: -0.9
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]+	193.10706	141.7
[M+Na]+	215.08900	147.6
[M-H]-	191.09250	140.2
[M+NH4]+	210.13360	160.5
[M+K]+	231.06294	148.2
[M+H-H2O]+	175.09704	136.4
[M+HCOO]-	237.09798	163.8
[M+CH3COO]-	251.11363	179.8
[M+Na-2H]-	213.07445	146.1
[M]+	192.09923	147.7
[M]-	192.10033	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe