CID 454106

1,3,4-oxathiazol-2-one, 5-(4-pyridinyl)-

Structural Information

Molecular Formula

C₇H₄N₂O₂S

SMILES

C1=CN=CC=C1C2=NSC(=O)O2

InChI

InChI=1S/C7H4N2O2S/c10-7-11-6(9-12-7)5-1-3-8-4-2-5/h1-4H

InChIKey

GBLGUALQMKIIMW-UHFFFAOYSA-N

Compound name

5-pyridin-4-yl-1,3,4-oxathiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 179.99934 Da
Monoisotopic Mass: 1.1
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]+	181.00662	131.1
[M+Na]+	202.98856	142.9
[M-H]-	178.99206	137.3
[M+NH4]+	198.03316	149.8
[M+K]+	218.96250	141.2
[M+H-H2O]+	162.99660	124.5
[M+HCOO]-	224.99754	151.0
[M+CH3COO]-	239.01319	146.1
[M+Na-2H]-	200.97401	136.7
[M]+	179.99879	135.0
[M]-	179.99989	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe