CID 11608245

127457-79-8

Structural Information

Molecular Formula

C₉H₁₉NO₅

SMILES

C(COCCOCCOCCN)C(=O)O

InChI

InChI=1S/C9H19NO5/c10-2-4-14-6-8-15-7-5-13-3-1-9(11)12/h1-8,10H2,(H,11,12)

InChIKey

XUQZKSCQPMNDEY-UHFFFAOYSA-N

Compound name

3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 955
Patents: 221.12633 Da
Monoisotopic Mass: -3.9
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]+	222.13361	149.5
[M+Na]+	244.11555	153.9
[M-H]-	220.11905	147.0
[M+NH4]+	239.16015	166.3
[M+K]+	260.08949	153.9
[M+H-H2O]+	204.12359	143.2
[M+HCOO]-	266.12453	171.5
[M+CH3COO]-	280.14018	187.9
[M+Na-2H]-	242.10100	152.5
[M]+	221.12578	154.0
[M]-	221.12688	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe