CID 106314

67990-18-5

Structural Information

Molecular Formula

C₁₂H₂₄O₅

SMILES

CCCCCCOCCOCCOCC(=O)O

InChI

InChI=1S/C12H24O5/c1-2-3-4-5-6-15-7-8-16-9-10-17-11-12(13)14/h2-11H2,1H3,(H,13,14)

InChIKey

WHWXCGZXTCENKB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 248.16237 Da
Monoisotopic Mass: 1.8
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]+	249.16965	159.8
[M+Na]+	271.15159	163.9
[M-H]-	247.15509	157.5
[M+NH4]+	266.19619	176.3
[M+K]+	287.12553	163.5
[M+H-H2O]+	231.15963	153.6
[M+HCOO]-	293.16057	180.5
[M+CH3COO]-	307.17622	192.4
[M+Na-2H]-	269.13704	162.1
[M]+	248.16182	167.4
[M]-	248.16292	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe