CID 23737

Dimethylpropiothetin

Structural Information

Molecular Formula

C₅H₁₁O₂S

SMILES

C[S+](C)CCC(=O)O

InChI

InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/p+1

InChIKey

DFPOZTRSOAQFIK-UHFFFAOYSA-O

Compound name

2-carboxyethyl(dimethyl)sulfanium

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 289
References: 3384
Patents: 135.04797 Da
Monoisotopic Mass: 0.4
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]+	136.05525	124.9
[M+Na]+	158.03719	131.8
[M-H]-	134.04069	124.6
[M+NH4]+	153.08179	146.3
[M+K]+	174.01113	125.7
[M+H-H2O]+	118.04523	123.4
[M+HCOO]-	180.04617	140.4
[M+CH3COO]-	194.06182	163.2
[M+Na-2H]-	156.02264	128.4
[M]+	135.04742	125.3
[M]-	135.04852	125.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe