CID 81918

Propanoic acid, 3-(2-butoxyethoxy)-

Structural Information

Molecular Formula

C₉H₁₈O₄

SMILES

CCCCOCCOCCC(=O)O

InChI

InChI=1S/C9H18O4/c1-2-3-5-12-7-8-13-6-4-9(10)11/h2-8H2,1H3,(H,10,11)

InChIKey

YOFIXNJYRMEPFD-UHFFFAOYSA-N

Compound name

3-(2-butoxyethoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 190.12051 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]+	191.12779	143.8
[M+Na]+	213.10973	149.3
[M-H]-	189.11323	142.1
[M+NH4]+	208.15433	162.7
[M+K]+	229.08367	149.1
[M+H-H2O]+	173.11777	138.5
[M+HCOO]-	235.11871	165.2
[M+CH3COO]-	249.13436	181.4
[M+Na-2H]-	211.09518	147.5
[M]+	190.11996	148.8
[M]-	190.12106	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe