CID 86050

16695-31-1

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

C#CCCCCCCOC1CCCCO1

InChI

InChI=1S/C13H22O2/c1-2-3-4-5-6-8-11-14-13-10-7-9-12-15-13/h1,13H,3-12H2

InChIKey

NNZDDWHYRFZHLF-UHFFFAOYSA-N

Compound name

2-oct-7-ynoxyoxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 210.16199 Da
Monoisotopic Mass: 3.3
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]+	211.16927	144.4
[M+Na]+	233.15121	150.6
[M-H]-	209.15471	145.7
[M+NH4]+	228.19581	159.9
[M+K]+	249.12515	148.0
[M+H-H2O]+	193.15925	132.3
[M+HCOO]-	255.16019	158.0
[M+CH3COO]-	269.17584	194.4
[M+Na-2H]-	231.13666	148.5
[M]+	210.16144	139.3
[M]-	210.16254	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe