CID 86088

16889-19-3

Structural Information

Molecular Formula

C₁₂H₂₄O₃

SMILES

CCCC1C(C(OC(O1)CCC)O)CC

InChI

InChI=1S/C12H24O3/c1-4-7-10-9(6-3)12(13)15-11(14-10)8-5-2/h9-13H,4-8H2,1-3H3

InChIKey

OHFLMXOCEVFBCA-UHFFFAOYSA-N

Compound name

5-ethyl-2,6-dipropyl-1,3-dioxan-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 216.17255 Da
Monoisotopic Mass: 3.1
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]+	217.17983	153.5
[M+Na]+	239.16177	159.0
[M-H]-	215.16527	156.4
[M+NH4]+	234.20637	169.5
[M+K]+	255.13571	159.5
[M+H-H2O]+	199.16981	147.9
[M+HCOO]-	261.17075	169.9
[M+CH3COO]-	275.18640	188.6
[M+Na-2H]-	237.14722	156.5
[M]+	216.17200	155.1
[M]-	216.17310	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe