CID 365785

Nsc633860

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

CCOC(=O)C#CCCOC1CCCCO1

InChI

InChI=1S/C12H18O4/c1-2-14-11(13)7-3-5-9-15-12-8-4-6-10-16-12/h12H,2,4-6,8-10H2,1H3

InChIKey

FOIRORZMUKGKTA-UHFFFAOYSA-N

Compound name

ethyl 5-(oxan-2-yloxy)pent-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 226.12051 Da
Monoisotopic Mass: 2.1
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]+	227.12779	146.9
[M+Na]+	249.10973	153.5
[M-H]-	225.11323	148.5
[M+NH4]+	244.15433	161.7
[M+K]+	265.08367	152.0
[M+H-H2O]+	209.11777	134.7
[M+HCOO]-	271.11871	160.5
[M+CH3COO]-	285.13436	193.5
[M+Na-2H]-	247.09518	150.3
[M]+	226.11996	142.6
[M]-	226.12106	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe