CID 12422950

2-(2-hydroxyethoxy)ethyl octanoate

Structural Information

Molecular Formula

C₁₂H₂₄O₄

SMILES

CCCCCCCC(=O)OCCOCCO

InChI

InChI=1S/C12H24O4/c1-2-3-4-5-6-7-12(14)16-11-10-15-9-8-13/h13H,2-11H2,1H3

InChIKey

NDYHDTGNPTWQMI-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethoxy)ethyl octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 232.16747 Da
Monoisotopic Mass: 2.3
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]+	233.174746	157.8
[M+Na]+	255.156688	162.1
[M-H]-	231.160194	155.5
[M+NH4]+	250.201293	175.1
[M+K]+	271.130628	161.2
[M+H-H2O]+	215.164730	151.9
[M+HCOO]-	277.165671	178.3
[M+CH3COO]-	291.181321	189.8
[M+Na-2H]-	253.142136	159.9
[M]+	232.16692142	163.8
[M]-	232.16801858	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe