CID 54431572

Methyl 1,4-dioxane-2-carboxylate

Structural Information

Molecular Formula

C₆H₁₀O₄

SMILES

COC(=O)C1COCCO1

InChI

InChI=1S/C6H10O4/c1-8-6(7)5-4-9-2-3-10-5/h5H,2-4H2,1H3

InChIKey

RZINJPRFHLZTNT-UHFFFAOYSA-N

Compound name

methyl 1,4-dioxane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 146.0579 Da
Monoisotopic Mass: -0.3
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]+	147.06518	127.8
[M+Na]+	169.04712	138.2
[M+NH4]+	164.09172	135.5
[M+K]+	185.02106	134.8
[M-H]-	145.05062	130.9
[M+Na-2H]-	167.03257	131.4
[M]+	146.05735	129.9
[M]-	146.05845	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe