CID 3162835

842976-95-8

Structural Information

Molecular Formula

C₉H₁₂N₂O₃S

SMILES

C1CCN(C1)C2=NC(=O)C(S2)CC(=O)O

InChI

InChI=1S/C9H12N2O3S/c12-7(13)5-6-8(14)10-9(15-6)11-3-1-2-4-11/h6H,1-5H2,(H,12,13)

InChIKey

KIWYWSBEVWIDJI-UHFFFAOYSA-N

Compound name

2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 228.05687 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]+	229.064146	151.0
[M+Na]+	251.046088	158.6
[M-H]-	227.049594	154.3
[M+NH4]+	246.090693	169.9
[M+K]+	267.020028	156.6
[M+H-H2O]+	211.054130	144.9
[M+HCOO]-	273.055071	165.3
[M+CH3COO]-	287.070721	181.9
[M+Na-2H]-	249.031536	147.7
[M]+	228.05632142	150.5
[M]-	228.05741858	150.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.