CID 11651287

79962-88-2

Structural Information

Molecular Formula

C₁₀H₂₀O₃

SMILES

CCCCC(CC)COCC(=O)O

InChI

InChI=1S/C10H20O3/c1-3-5-6-9(4-2)7-13-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

InChIKey

JSKVIEVGEWNVBN-UHFFFAOYSA-N

Compound name

2-(2-ethylhexoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 188.14125 Da
Monoisotopic Mass: 2.8
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]+	189.148526	146.3
[M+Na]+	211.130468	151.2
[M-H]-	187.133974	144.5
[M+NH4]+	206.175073	165.3
[M+K]+	227.104408	150.7
[M+H-H2O]+	171.138510	141.1
[M+HCOO]-	233.139451	166.2
[M+CH3COO]-	247.155101	183.3
[M+Na-2H]-	209.115916	148.1
[M]+	188.14070142	149.5
[M]-	188.14179858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe