CID 88955

21583-38-0

Structural Information

Molecular Formula

C₆H₁₀O₅

SMILES

C(CC(=O)OCCO)C(=O)O

InChI

InChI=1S/C6H10O5/c7-3-4-11-6(10)2-1-5(8)9/h7H,1-4H2,(H,8,9)

InChIKey

DPIASIXITIGMOO-UHFFFAOYSA-N

Compound name

4-(2-hydroxyethoxy)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1615
Patents: 162.05283 Da
Monoisotopic Mass: -1.1
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	132.1
[M+Na]+	185.042048	138.5
[M-H]-	161.045554	129.6
[M+NH4]+	180.086653	151.2
[M+K]+	201.015988	138.5
[M+H-H2O]+	145.050090	127.5
[M+HCOO]-	207.051031	152.5
[M+CH3COO]-	221.066681	171.2
[M+Na-2H]-	183.027496	135.7
[M]+	162.05228142	134.0
[M]-	162.05337858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe