CID 85521

Methional diethyl acetal

Structural Information

Molecular Formula

C₈H₁₈O₂S

SMILES

CCOC(CCSC)OCC

InChI

InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3

InChIKey

FKAZTVDSOBDTFU-UHFFFAOYSA-N

Compound name

1,1-diethoxy-3-methylsulfanylpropane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 51
Patents: 178.10275 Da
Monoisotopic Mass: 1.8
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]+	179.11003	140.6
[M+Na]+	201.09197	149.8
[M+NH4]+	196.13657	148.7
[M+K]+	217.06591	142.2
[M-H]-	177.09547	140.1
[M+Na-2H]-	199.07742	142.9
[M]+	178.10220	142.1
[M]-	178.10330	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe