CID 66338

Ethyl 2-octynoate

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCCCCC#CC(=O)OCC

InChI

InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3

InChIKey

QPMDWYXUSMRVKT-UHFFFAOYSA-N

Compound name

ethyl oct-2-ynoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 67
Patents: 168.11504 Da
Monoisotopic Mass: 3.5
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]+	169.12232	137.3
[M+Na]+	191.10426	147.1
[M+NH4]+	186.14886	141.0
[M+K]+	207.07820	138.3
[M-H]-	167.10776	128.6
[M+Na-2H]-	189.08971	137.7
[M]+	168.11449	135.2
[M]-	168.11559	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe