CID 13199890

2-(3-chloropropyl)-2,5,5-trimethyl-1,3-dioxane

Structural Information

Molecular Formula

C₁₀H₁₉ClO₂

SMILES

CC1(COC(OC1)(C)CCCCl)C

InChI

InChI=1S/C10H19ClO2/c1-9(2)7-12-10(3,13-8-9)5-4-6-11/h4-8H2,1-3H3

InChIKey

LESDKFYPLUGGMG-UHFFFAOYSA-N

Compound name

2-(3-chloropropyl)-2,5,5-trimethyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 206.10736 Da
Monoisotopic Mass: 2.5
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]+	207.11464	143.1
[M+Na]+	229.09658	155.3
[M+NH4]+	224.14118	154.8
[M+K]+	245.07052	145.5
[M-H]-	205.10008	147.7
[M+Na-2H]-	227.08203	150.3
[M]+	206.10681	146.9
[M]-	206.10791	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe