CID 61451

Ethyl 2-nonynoate

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CCCCCCC#CC(=O)OCC

InChI

InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3

InChIKey

BFZNMUGAZYAMTG-UHFFFAOYSA-N

Compound name

ethyl non-2-ynoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 122
Patents: 182.13068 Da
Monoisotopic Mass: 4.1
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]+	183.13796	140.3
[M+Na]+	205.11990	148.5
[M-H]-	181.12340	139.7
[M+NH4]+	200.16450	158.6
[M+K]+	221.09384	146.6
[M+H-H2O]+	165.12794	129.4
[M+HCOO]-	227.12888	157.1
[M+CH3COO]-	241.14453	190.5
[M+Na-2H]-	203.10535	143.5
[M]+	182.13013	138.8
[M]-	182.13123	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe