CID 170609

42131-42-0

Structural Information

Molecular Formula

C₁₀H₂₀O₃

SMILES

CCCCCCCC(=O)OCCO

InChI

InChI=1S/C10H20O3/c1-2-3-4-5-6-7-10(12)13-9-8-11/h11H,2-9H2,1H3

InChIKey

CBLFQQQLPYAQCP-UHFFFAOYSA-N

Compound name

2-hydroxyethyl octanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 545
Patents: 188.14125 Da
Monoisotopic Mass: 2.4
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	146.1
[M+Na]+	211.130468	151.3
[M-H]-	187.133974	144.3
[M+NH4]+	206.175073	165.2
[M+K]+	227.104408	150.4
[M+H-H2O]+	171.138510	140.8
[M+HCOO]-	233.139451	167.0
[M+CH3COO]-	247.155101	181.8
[M+Na-2H]-	209.115916	149.2
[M]+	188.14070142	149.9
[M]-	188.14179858	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe