CID 3017514

Ethyl 2-acetyl-2-nonenoate

Structural Information

Molecular Formula

C₁₃H₂₂O₃

SMILES

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

InChI

InChI=1S/C13H22O3/c1-4-6-7-8-9-10-12(11(3)14)13(15)16-5-2/h10H,4-9H2,1-3H3

InChIKey

KZQPCBQSLCLWQU-UHFFFAOYSA-N

Compound name

ethyl 2-acetylnon-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 226.15689 Da
Monoisotopic Mass: 3.8
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]+	227.164166	156.4
[M+Na]+	249.146108	161.1
[M-H]-	225.149614	155.8
[M+NH4]+	244.190713	174.6
[M+K]+	265.120048	160.1
[M+H-H2O]+	209.154150	150.9
[M+HCOO]-	271.155091	176.4
[M+CH3COO]-	285.170741	192.7
[M+Na-2H]-	247.131556	156.2
[M]+	226.15634142	160.6
[M]-	226.15743858	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe