CID 74361

2-hexyl-1,3-dioxan-5-ol

Structural Information

Molecular Formula

C₁₀H₂₀O₃

SMILES

CCCCCCC1OCC(CO1)O

InChI

InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3

InChIKey

ZIWLHBBLQRQFSA-UHFFFAOYSA-N

Compound name

2-hexyl-1,3-dioxan-5-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 7
Patents: 188.14125 Da
Monoisotopic Mass: 2.1
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]+	189.14853	144.7
[M+Na]+	211.13047	149.1
[M-H]-	187.13397	147.2
[M+NH4]+	206.17507	161.1
[M+K]+	227.10441	150.1
[M+H-H2O]+	171.13851	138.9
[M+HCOO]-	233.13945	161.9
[M+CH3COO]-	247.15510	180.1
[M+Na-2H]-	209.11592	150.2
[M]+	188.14070	144.8
[M]-	188.14180	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe