CID 22477

6103-09-9

Structural Information

Molecular Formula

C₁₂H₁₄Cl₂O₂

SMILES

C1C(COC(O1)C2=CC=CC=C2)(CCl)CCl

InChI

InChI=1S/C12H14Cl2O2/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2

InChIKey

HGUOGYSCSFQCJI-UHFFFAOYSA-N

Compound name

5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 260.03708 Da
Monoisotopic Mass: 2.6
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]+	261.04436	154.5
[M+Na]+	283.02630	162.0
[M-H]-	259.02980	161.1
[M+NH4]+	278.07090	171.6
[M+K]+	299.00024	159.3
[M+H-H2O]+	243.03434	149.3
[M+HCOO]-	305.03528	164.1
[M+CH3COO]-	319.05093	166.4
[M+Na-2H]-	281.01175	161.3
[M]+	260.03653	156.5
[M]-	260.03763	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe