CID 338576

3-(2-carboxyethoxy)propanoic acid

Structural Information

Molecular Formula

C₆H₁₀O₅

SMILES

C(COCCC(=O)O)C(=O)O

InChI

InChI=1S/C6H10O5/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)

InChIKey

FOSIWKADJDNVMJ-UHFFFAOYSA-N

Compound name

3-(2-carboxyethoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 603
Patents: 162.05283 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]+	163.060106	131.9
[M+Na]+	185.042048	138.2
[M-H]-	161.045554	129.3
[M+NH4]+	180.086653	150.9
[M+K]+	201.015988	138.2
[M+H-H2O]+	145.050090	127.2
[M+HCOO]-	207.051031	152.2
[M+CH3COO]-	221.066681	171.9
[M+Na-2H]-	183.027496	135.4
[M]+	162.05228142	133.9
[M]-	162.05337858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe