CID 121790

Ethyl 2-acetyloctanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCCCCCC(C(=O)C)C(=O)OCC

InChI

InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3

InChIKey

BRGRZPQESQKATK-UHFFFAOYSA-N

Compound name

ethyl 2-acetyloctanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 629
Patents: 214.15689 Da
Monoisotopic Mass: 3.4
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]+	215.16417	153.3
[M+Na]+	237.14611	158.1
[M-H]-	213.14961	152.9
[M+NH4]+	232.19071	172.0
[M+K]+	253.12005	157.9
[M+H-H2O]+	197.15415	147.9
[M+HCOO]-	259.15509	173.4
[M+CH3COO]-	273.17074	191.2
[M+Na-2H]-	235.13156	153.6
[M]+	214.15634	157.9
[M]-	214.15744	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe