CID 4205687

(1,3-dioxan-2-ylethyl)magnesium bromide

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CCC1OCCCO1

InChI

InChI=1S/C6H12O2/c1-2-6-7-4-3-5-8-6/h6H,2-5H2,1H3

InChIKey

YYSCEOFBYTXZLD-UHFFFAOYSA-N

Compound name

2-ethyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 713
Patents: 116.08373 Da
Monoisotopic Mass: 1.1
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]+	117.09101	122.3
[M+Na]+	139.07295	127.9
[M-H]-	115.07645	126.6
[M+NH4]+	134.11755	142.1
[M+K]+	155.04689	130.5
[M+H-H2O]+	99.080990	117.2
[M+HCOO]-	161.08193	142.1
[M+CH3COO]-	175.09758	167.4
[M+Na-2H]-	137.05840	131.2
[M]+	116.08318	120.9
[M]-	116.08428	120.9

Literature stripe

literature stripe

Patent stripe

patents stripe