CID 558911

67727-01-9

Structural Information

Molecular Formula

C₉H₁₃ClO₂

SMILES

C1CCOC(C1)OCC#CCCl

InChI

InChI=1S/C9H13ClO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1,3,5-8H2

InChIKey

ISIPNGZFZUMSKA-UHFFFAOYSA-N

Compound name

2-(4-chlorobut-2-ynoxy)oxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 188.06041 Da
Monoisotopic Mass: 1.6
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]+	189.06769	134.7
[M+Na]+	211.04963	143.5
[M-H]-	187.05313	136.7
[M+NH4]+	206.09423	151.9
[M+K]+	227.02357	139.8
[M+H-H2O]+	171.05767	124.1
[M+HCOO]-	233.05861	145.5
[M+CH3COO]-	247.07426	185.8
[M+Na-2H]-	209.03508	140.3
[M]+	188.05986	129.8
[M]-	188.06096	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe