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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.