CID 5163683

2-(4-chlorobutyl)-1,3-dioxolane

Structural Information

Molecular Formula

C₇H₁₃ClO₂

SMILES

C1COC(O1)CCCCCl

InChI

InChI=1S/C7H13ClO2/c8-4-2-1-3-7-9-5-6-10-7/h7H,1-6H2

InChIKey

GFTDGDAKGDUYGO-UHFFFAOYSA-N

Compound name

2-(4-chlorobutyl)-1,3-dioxolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 164.06041 Da
Monoisotopic Mass: 1.5
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]+	165.067686	135.1
[M+Na]+	187.049628	141.9
[M-H]-	163.053134	138.9
[M+NH4]+	182.094233	155.5
[M+K]+	203.023568	141.8
[M+H-H2O]+	147.057670	130.8
[M+HCOO]-	209.058611	151.8
[M+CH3COO]-	223.074261	174.1
[M+Na-2H]-	185.035076	141.3
[M]+	164.05986142	137.8
[M]-	164.06095858	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe