CID 110049

2-isoheptyl-1,3-dioxolane

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CC(C)CCCCC1OCCO1

InChI

InChI=1S/C10H20O2/c1-9(2)5-3-4-6-10-11-7-8-12-10/h9-10H,3-8H2,1-2H3

InChIKey

PSXNQFWHCRYRHT-UHFFFAOYSA-N

Compound name

2-(5-methylhexyl)-1,3-dioxolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 172.14633 Da
Monoisotopic Mass: 3.0
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]+	173.15361	142.7
[M+Na]+	195.13555	147.3
[M-H]-	171.13905	146.4
[M+NH4]+	190.18015	162.0
[M+K]+	211.10949	149.0
[M+H-H2O]+	155.14359	137.5
[M+HCOO]-	217.14453	162.2
[M+CH3COO]-	231.16018	180.1
[M+Na-2H]-	193.12100	146.7
[M]+	172.14578	144.2
[M]-	172.14688	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe