CID 83793

3,6,9-trioxaundecanedioic acid

Structural Information

Molecular Formula

C₈H₁₄O₇

SMILES

C(COCC(=O)O)OCCOCC(=O)O

InChI

InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

InChIKey

HJZZQNLKBWJYPD-UHFFFAOYSA-N

Compound name

2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2098
Patents: 222.07396 Da
Monoisotopic Mass: -1.0
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]+	223.08124	146.9
[M+Na]+	245.06318	152.9
[M+NH4]+	240.10778	150.3
[M+K]+	261.03712	151.4
[M-H]-	221.06668	141.6
[M+Na-2H]-	243.04863	146.0
[M]+	222.07341	145.5
[M]-	222.07451	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe