CID 118753527

Chembl3544506

Structural Information

Molecular Formula

C₉H₁₆NO₃S

SMILES

CC(=O)NC(C[S+]1CCCC1)C(=O)O

InChI

InChI=1S/C9H15NO3S/c1-7(11)10-8(9(12)13)6-14-4-2-3-5-14/h8H,2-6H2,1H3,(H-,10,11,12,13)/p+1

InChIKey

GVQJWESJDAFSBN-UHFFFAOYSA-O

Compound name

2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.08508 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]+	219.09236	145.9
[M+Na]+	241.07430	153.1
[M+NH4]+	236.11890	153.5
[M+K]+	257.04824	150.8
[M-H]-	217.07780	146.8
[M+Na-2H]-	239.05975	147.8
[M]+	218.08453	147.3
[M]-	218.08563	147.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.