CID 57473083

Riesling acetal

Structural Information

Molecular Formula

C₁₃H₂₂O₃

SMILES

CC1=CC(CC(C12CCC(O2)(C)O)(C)C)O

InChI

InChI=1S/C13H22O3/c1-9-7-10(14)8-11(2,3)13(9)6-5-12(4,15)16-13/h7,10,14-15H,5-6,8H2,1-4H3

InChIKey

SJZGKFZUNCXEEW-UHFFFAOYSA-N

Compound name

2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene-2,8-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.15689 Da
Monoisotopic Mass: 1.1
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]+	227.164166	147.9
[M+Na]+	249.146108	156.5
[M-H]-	225.149614	152.3
[M+NH4]+	244.190713	172.2
[M+K]+	265.120048	154.9
[M+H-H2O]+	209.154150	145.4
[M+HCOO]-	271.155091	164.3
[M+CH3COO]-	285.170741	184.5
[M+Na-2H]-	247.131556	153.1
[M]+	226.15634142	146.4
[M]-	226.15743858	146.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.