CID 23190866

6-ethoxyhexanoic acid

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

CCOCCCCCC(=O)O

InChI

InChI=1S/C8H16O3/c1-2-11-7-5-3-4-6-8(9)10/h2-7H2,1H3,(H,9,10)

InChIKey

RLYWGHFLZRIVDD-UHFFFAOYSA-N

Compound name

6-ethoxyhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 160.10994 Da
Monoisotopic Mass: 0.5
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]+	161.117216	136.6
[M+Na]+	183.099158	142.6
[M-H]-	159.102664	135.1
[M+NH4]+	178.143763	156.8
[M+K]+	199.073098	142.2
[M+H-H2O]+	143.107200	131.7
[M+HCOO]-	205.108141	158.2
[M+CH3COO]-	219.123791	176.4
[M+Na-2H]-	181.084606	140.8
[M]+	160.10939142	139.7
[M]-	160.11048858	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe