CID 526993

Hexanal octane-1,3-diol acetal

Structural Information

Molecular Formula

C₁₄H₂₈O₂

SMILES

CCCCCC1CCOC(O1)CCCCC

InChI

InChI=1S/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3

InChIKey

JTGGXBHDIVDFHP-UHFFFAOYSA-N

Compound name

2,4-dipentyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 41
Patents: 228.20892 Da
Monoisotopic Mass: 5.0
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]+	229.216196	159.8
[M+Na]+	251.198138	163.0
[M-H]-	227.201644	162.9
[M+NH4]+	246.242743	175.4
[M+K]+	267.172078	163.4
[M+H-H2O]+	211.206180	153.2
[M+HCOO]-	273.207121	176.9
[M+CH3COO]-	287.222771	192.8
[M+Na-2H]-	249.183586	163.5
[M]+	228.20837142	161.7
[M]-	228.20946858	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe