CID 95466

Ethyl 2-acetylhexanoate

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCCCC(C(=O)C)C(=O)OCC

InChI

InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3

InChIKey

ZTOQBHVLCJERBS-UHFFFAOYSA-N

Compound name

ethyl 2-acetylhexanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 606
Patents: 186.1256 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]+	187.132876	143.9
[M+Na]+	209.114818	149.5
[M-H]-	185.118324	143.8
[M+NH4]+	204.159423	163.7
[M+K]+	225.088758	149.8
[M+H-H2O]+	169.122860	138.9
[M+HCOO]-	231.123801	164.6
[M+CH3COO]-	245.139451	185.3
[M+Na-2H]-	207.100266	145.2
[M]+	186.12505142	147.7
[M]-	186.12614858	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe