CID 3023357

Ethyl undec-10-ynoate

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCOC(=O)CCCCCCCCC#C

InChI

InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h1H,4-12H2,2H3

InChIKey

RIINEWTVKLQWOS-UHFFFAOYSA-N

Compound name

ethyl undec-10-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.16199 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]+	211.169266	147.6
[M+Na]+	233.151208	154.9
[M-H]-	209.154714	146.6
[M+NH4]+	228.195813	164.7
[M+K]+	249.125148	152.5
[M+H-H2O]+	193.159250	136.3
[M+HCOO]-	255.160191	163.8
[M+CH3COO]-	269.175841	197.1
[M+Na-2H]-	231.136656	149.9
[M]+	210.16144142	146.9
[M]-	210.16253858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.