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

3
Annotation Hits: 0
References: 2198
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]+	223.081236	145.1
[M+Na]+	245.063178	150.2
[M-H]-	221.066684	142.0
[M+NH4]+	240.107783	161.4
[M+K]+	261.037118	150.9
[M+H-H2O]+	205.071220	139.4
[M+HCOO]-	267.072161	165.2
[M+CH3COO]-	281.087811	182.2
[M+Na-2H]-	243.048626	147.9
[M]+	222.07341142	150.8
[M]-	222.07450858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe