CID 287313

5-(pyridin-4-yl)-2,3-dihydro-1,3,4-thiadiazol-2-one

Structural Information

Molecular Formula
C7H5N3OS
SMILES
C1=CN=CC=C1C2=NNC(=O)S2
InChI
InChI=1S/C7H5N3OS/c11-7-10-9-6(12-7)5-1-3-8-4-2-5/h1-4H,(H,10,11)
InChIKey
TWXRWGQYDRFWMF-UHFFFAOYSA-N
Compound name
5-pyridin-4-yl-3H-1,3,4-thiadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.01534 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02262 132.9
[M+Na]+ 202.00456 144.2
[M-H]- 178.00806 135.5
[M+NH4]+ 197.04916 150.8
[M+K]+ 217.97850 139.9
[M+H-H2O]+ 162.01260 125.7
[M+HCOO]- 224.01354 150.5
[M+CH3COO]- 238.02919 146.4
[M+Na-2H]- 199.99001 137.3
[M]+ 179.01479 133.5
[M]- 179.01589 133.5
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.