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

4
Annotation Hits: 0
References: 32
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]+	179.110026	140.5
[M+Na]+	201.091968	146.5
[M-H]-	177.095474	140.6
[M+NH4]+	196.136573	161.3
[M+K]+	217.065908	146.2
[M+H-H2O]+	161.100010	135.2
[M+HCOO]-	223.100951	157.6
[M+CH3COO]-	237.116601	181.9
[M+Na-2H]-	199.077416	141.8
[M]+	178.10220142	146.9
[M]-	178.10329858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe