CID 454245

345631-84-7

Structural Information

Molecular Formula

C₆H₃N₃O₂S

SMILES

C1=CN=C(C=N1)C2=NSC(=O)O2

InChI

InChI=1S/C6H3N3O2S/c10-6-11-5(9-12-6)4-3-7-1-2-8-4/h1-3H

InChIKey

MRKHBZRXPVADHR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 180.9946 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]+	182.00188	130.9
[M+Na]+	203.98382	143.2
[M-H]-	179.98732	135.8
[M+NH4]+	199.02842	148.2
[M+K]+	219.95776	141.5
[M+H-H2O]+	163.99186	123.6
[M+HCOO]-	225.99280	149.8
[M+CH3COO]-	240.00845	145.5
[M+Na-2H]-	201.96927	136.7
[M]+	180.99405	134.8
[M]-	180.99515	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe