CID 137628411

Dtxsid80891650

Structural Information

Molecular Formula

C₁₂H₂₂O₆

SMILES

CCCCC(CC(=O)O)COCCOCC(=O)O

InChI

InChI=1S/C12H22O6/c1-2-3-4-10(7-11(13)14)8-17-5-6-18-9-12(15)16/h10H,2-9H2,1H3,(H,13,14)(H,15,16)

InChIKey

IOBWQNCIKXKHIW-UHFFFAOYSA-N

Compound name

3-[2-(carboxymethoxy)ethoxymethyl]heptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.14163 Da
Monoisotopic Mass: 1.3
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]+	263.148906	161.9
[M+Na]+	285.130848	165.3
[M-H]-	261.134354	158.3
[M+NH4]+	280.175453	176.7
[M+K]+	301.104788	165.0
[M+H-H2O]+	245.138890	155.9
[M+HCOO]-	307.139831	179.5
[M+CH3COO]-	321.155481	192.9
[M+Na-2H]-	283.116296	161.2
[M]+	262.14108142	167.0
[M]-	262.14217858	167.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.