CID 12811

705-87-3

Structural Information

Molecular Formula

C₇H₈N₂O₂S

SMILES

CC(=O)CC(=O)NC1=NC=CS1

InChI

InChI=1S/C7H8N2O2S/c1-5(10)4-6(11)9-7-8-2-3-12-7/h2-3H,4H2,1H3,(H,8,9,11)

InChIKey

IWMDVLIESVGDLX-UHFFFAOYSA-N

Compound name

3-oxo-N-(1,3-thiazol-2-yl)butanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 12
Patents: 184.03065 Da
Monoisotopic Mass: 1.2
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]+	185.03793	139.4
[M+Na]+	207.01987	147.9
[M+NH4]+	202.06447	146.5
[M+K]+	222.99381	143.6
[M-H]-	183.02337	139.5
[M+Na-2H]-	205.00532	143.1
[M]+	184.03010	140.6
[M]-	184.03120	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe