CID 5358363

Ethyl 2-heptenoate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CCCC/C=C/C(=O)OCC

InChI

InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+

InChIKey

CYLQPOIZDBIXFP-BQYQJAHWSA-N

Compound name

ethyl (E)-hept-2-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 39
Patents: 156.11504 Da
Monoisotopic Mass: 2.8
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]+	157.12232	136.6
[M+Na]+	179.10426	146.4
[M+NH4]+	174.14886	143.7
[M+K]+	195.07820	140.4
[M-H]-	155.10776	135.4
[M+Na-2H]-	177.08971	139.4
[M]+	156.11449	137.3
[M]-	156.11559	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe