CID 3064500

Ethyl 3-(ethoxysulfinyl)propanoate

Structural Information

Molecular Formula

C₇H₁₄O₄S

SMILES

CCOC(=O)CCS(=O)OCC

InChI

InChI=1S/C7H14O4S/c1-3-10-7(8)5-6-12(9)11-4-2/h3-6H2,1-2H3

InChIKey

HRIHIVUMLMAKQL-UHFFFAOYSA-N

Compound name

ethyl 3-ethoxysulfinylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.06128 Da
Monoisotopic Mass: 0.3
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]+	195.06856	140.7
[M+Na]+	217.05050	147.2
[M-H]-	193.05400	141.0
[M+NH4]+	212.09510	160.5
[M+K]+	233.02444	147.2
[M+H-H2O]+	177.05854	135.3
[M+HCOO]-	239.05948	157.9
[M+CH3COO]-	253.07513	181.2
[M+Na-2H]-	215.03595	141.5
[M]+	194.06073	147.4
[M]-	194.06183	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.