CID 96917

1003-07-2

Structural Information

Molecular Formula

SMILES

C1=CSNC1=O

InChI

InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)

InChIKey

MGIYRDNGCNKGJU-UHFFFAOYSA-N

Compound name

1,2-thiazol-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 35
References: 45349
Patents: 100.99354 Da
Monoisotopic Mass: -0.1
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]+	102.00082	113.7
[M+Na]+	123.98276	124.0
[M-H]-	99.986264	115.6
[M+NH4]+	119.02736	137.4
[M+K]+	139.95670	122.0
[M+H-H2O]+	83.990800	108.8
[M+HCOO]-	145.99174	133.4
[M+CH3COO]-	160.00739	158.4
[M+Na-2H]-	121.96821	118.4
[M]+	100.99299	113.8
[M]-	100.99409	113.8

Literature stripe

literature stripe

Patent stripe

patents stripe