CID 13911431

2,2-dimethyl-5-methylidene-1,3-dioxane

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC1(OCC(=C)CO1)C

InChI

InChI=1S/C7H12O2/c1-6-4-8-7(2,3)9-5-6/h1,4-5H2,2-3H3

InChIKey

CZYIDMJZUDXWET-UHFFFAOYSA-N

Compound name

2,2-dimethyl-5-methylidene-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 128.08372 Da
Monoisotopic Mass: 0.5
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]+	129.09100	123.4
[M+Na]+	151.07294	130.8
[M-H]-	127.07644	128.4
[M+NH4]+	146.11754	145.1
[M+K]+	167.04688	132.8
[M+H-H2O]+	111.08098	119.4
[M+HCOO]-	173.08192	143.1
[M+CH3COO]-	187.09757	170.3
[M+Na-2H]-	149.05839	132.4
[M]+	128.08317	122.5
[M]-	128.08427	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe