CID 89464

Ethyl 3-acetoxyhexanoate

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

CCCC(CC(=O)OCC)OC(=O)C

InChI

InChI=1S/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3

InChIKey

UYBMIHNGXIOMAW-UHFFFAOYSA-N

Compound name

ethyl 3-acetyloxyhexanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 14
Patents: 202.12051 Da
Monoisotopic Mass: 1.6
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]+	203.127786	146.9
[M+Na]+	225.109728	152.5
[M-H]-	201.113234	146.8
[M+NH4]+	220.154333	166.0
[M+K]+	241.083668	153.3
[M+H-H2O]+	185.117770	141.6
[M+HCOO]-	247.118711	167.8
[M+CH3COO]-	261.134361	186.6
[M+Na-2H]-	223.095176	148.2
[M]+	202.11996142	152.1
[M]-	202.12105858	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe