CID 89463

Methyl 3-acetoxyhexanoate

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

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

InChI

InChI=1S/C9H16O4/c1-4-5-8(13-7(2)10)6-9(11)12-3/h8H,4-6H2,1-3H3

InChIKey

ODICPWSNEYHYSJ-UHFFFAOYSA-N

Compound name

methyl 3-acetyloxyhexanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 26
Patents: 188.10486 Da
Monoisotopic Mass: 1.3
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]+	189.11214	142.4
[M+Na]+	211.09408	150.5
[M+NH4]+	206.13868	148.0
[M+K]+	227.06802	147.3
[M-H]-	187.09758	139.6
[M+Na-2H]-	209.07953	143.5
[M]+	188.10431	142.3
[M]-	188.10541	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe