CID 90884

23147-57-1

Structural Information

Molecular Formula

C₈H₁₆O₄

SMILES

CC1C(OC(C(O1)(C)O)C)(C)O

InChI

InChI=1S/C8H16O4/c1-5-7(3,9)12-6(2)8(4,10)11-5/h5-6,9-10H,1-4H3

InChIKey

DFMGATPNJMFDCR-UHFFFAOYSA-N

Compound name

2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 176.10486 Da
Monoisotopic Mass: -0.1
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]+	177.112136	133.5
[M+Na]+	199.094078	142.1
[M-H]-	175.097584	136.6
[M+NH4]+	194.138683	154.5
[M+K]+	215.068018	143.9
[M+H-H2O]+	159.102120	130.9
[M+HCOO]-	221.103061	150.0
[M+CH3COO]-	235.118711	175.6
[M+Na-2H]-	197.079526	141.4
[M]+	176.10431142	134.3
[M]-	176.10540858	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe