CID 82694

10519-17-2

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCCCCCCCC#CC(=O)OCC

InChI

InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-10H2,1-2H3

InChIKey

WVNHQHYIPXYFQX-UHFFFAOYSA-N

Compound name

ethyl undec-2-ynoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 44
Patents: 210.16199 Da
Monoisotopic Mass: 5.2
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	148.3
[M+Na]+	233.151208	155.7
[M-H]-	209.154714	147.3
[M+NH4]+	228.195813	165.5
[M+K]+	249.125148	153.3
[M+H-H2O]+	193.159250	137.0
[M+HCOO]-	255.160191	164.5
[M+CH3COO]-	269.175841	195.9
[M+Na-2H]-	231.136656	150.5
[M]+	210.16144142	147.4
[M]-	210.16253858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe