CID 137628354

1cooh-2but-a7eo1

Structural Information

Molecular Formula

C₁₀H₂₀O₄

SMILES

CCCCC(CC(=O)O)COCCO

InChI

InChI=1S/C10H20O4/c1-2-3-4-9(7-10(12)13)8-14-6-5-11/h9,11H,2-8H2,1H3,(H,12,13)

InChIKey

CEHZMLXJTDNURC-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethoxymethyl)heptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.13615 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]+	205.143426	149.6
[M+Na]+	227.125368	154.0
[M-H]-	203.128874	146.3
[M+NH4]+	222.169973	167.1
[M+K]+	243.099308	153.1
[M+H-H2O]+	187.133410	144.3
[M+HCOO]-	249.134351	168.2
[M+CH3COO]-	263.150001	182.7
[M+Na-2H]-	225.110816	150.9
[M]+	204.13560142	152.3
[M]-	204.13669858	152.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.