CID 6437337

4740-81-2

Structural Information

Molecular Formula

C₁₃H₂₂O₃

SMILES

CC(=CCC/C(=C/C1OCC(CO1)O)/C)C

InChI

InChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-8-12(14)9-16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+

InChIKey

NUQAIRUKFLHEIK-YRNVUSSQSA-N

Compound name

2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 226.15689 Da
Monoisotopic Mass: 2.6
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]+	227.164166	157.1
[M+Na]+	249.146108	160.6
[M-H]-	225.149614	159.4
[M+NH4]+	244.190713	171.9
[M+K]+	265.120048	160.5
[M+H-H2O]+	209.154150	151.2
[M+HCOO]-	271.155091	171.7
[M+CH3COO]-	285.170741	188.1
[M+Na-2H]-	247.131556	158.5
[M]+	226.15634142	155.4
[M]-	226.15743858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe