CID 4066086

94109-19-0

Structural Information

Molecular Formula

C₈H₁₄O₅

SMILES

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

InChI

InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)

InChIKey

YXCHMHANQUUDOV-UHFFFAOYSA-N

Compound name

6-(2-hydroxyethoxy)-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3705
Patents: 190.08412 Da
Monoisotopic Mass: -0.4
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]+	191.091396	141.4
[M+Na]+	213.073338	146.9
[M-H]-	189.076844	138.5
[M+NH4]+	208.117943	159.3
[M+K]+	229.047278	146.4
[M+H-H2O]+	173.081380	136.3
[M+HCOO]-	235.082321	161.1
[M+CH3COO]-	249.097971	177.2
[M+Na-2H]-	211.058786	143.9
[M]+	190.08357142	144.0
[M]-	190.08466858	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe