CID 3020158

84824-84-0

Structural Information

Molecular Formula

C₉H₁₈O₂S

SMILES

CCOC(CSCC=C)OCC

InChI

InChI=1S/C9H18O2S/c1-4-7-12-8-9(10-5-2)11-6-3/h4,9H,1,5-8H2,2-3H3

InChIKey

GUPNPBPAAVCQLZ-UHFFFAOYSA-N

Compound name

3-(2,2-diethoxyethylsulfanyl)prop-1-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 190.10275 Da
Monoisotopic Mass: 2.1
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]+	191.110026	143.7
[M+Na]+	213.091968	149.6
[M-H]-	189.095474	143.7
[M+NH4]+	208.136573	164.0
[M+K]+	229.065908	148.4
[M+H-H2O]+	173.100010	138.3
[M+HCOO]-	235.100951	160.7
[M+CH3COO]-	249.116601	184.0
[M+Na-2H]-	211.077416	144.6
[M]+	190.10220142	149.8
[M]-	190.10329858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe