CID 1615097

Citracetal

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CC(=CCC/C(=C/C1OCCO1)/C)C

InChI

InChI=1S/C12H20O2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3/b11-9+

InChIKey

KSDZVTNRVWBTFN-PKNBQFBNSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 137
Patents: 196.14633 Da
Monoisotopic Mass: 3.2
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]+	197.15361	150.6
[M+Na]+	219.13555	154.9
[M-H]-	195.13905	154.2
[M+NH4]+	214.18015	168.9
[M+K]+	235.10949	155.3
[M+H-H2O]+	179.14359	145.3
[M+HCOO]-	241.14453	168.9
[M+CH3COO]-	255.16018	184.0
[M+Na-2H]-	217.12100	152.2
[M]+	196.14578	150.6
[M]-	196.14688	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe