CID 81048

1,3-dioxonane

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

C1CCCOCOCC1

InChI

InChI=1S/C7H14O2/c1-2-4-6-9-7-8-5-3-1/h1-7H2

InChIKey

BQLZNUMAQHULJO-UHFFFAOYSA-N

Compound name

1,3-dioxonane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 437
Patents: 130.09938 Da
Monoisotopic Mass: 1.3
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]+	131.106656	183.2
[M+Na]+	153.088598	186.0
[M-H]-	129.092104	183.6
[M+NH4]+	148.133203	183.9
[M+K]+	169.062538	183.8
[M+H-H2O]+	113.096640	175.3
[M+HCOO]-	175.097581	184.7
[M+CH3COO]-	189.113231	185.6
[M+Na-2H]-	151.074046	187.0
[M]+	130.09883142	184.2
[M]-	130.09992858	184.2

Literature stripe

literature stripe

Patent stripe

patents stripe