CID 89400779

Schembl14673926

Structural Information

Molecular Formula

SMILES

C1=COOC=C1CCCl

InChI

InChI=1S/C6H7ClO2/c7-3-1-6-2-4-8-9-5-6/h2,4-5H,1,3H2

InChIKey

OCVQHTNTNZKKEO-UHFFFAOYSA-N

Compound name

4-(2-chloroethyl)-1,2-dioxine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 146.01346 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]+	147.020736	124.8
[M+Na]+	169.002678	133.3
[M-H]-	145.006184	129.6
[M+NH4]+	164.047283	144.4
[M+K]+	184.976618	133.4
[M+H-H2O]+	129.010720	120.4
[M+HCOO]-	191.011661	142.9
[M+CH3COO]-	205.027311	170.6
[M+Na-2H]-	166.988126	135.2
[M]+	146.01291142	128.2
[M]-	146.01400858	128.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe