CID 106521303

1697062-46-6

Structural Information

Molecular Formula
C8H7N3OS
SMILES
C1=CC(=CN=C1)CC2=NNC(=O)S2
InChI
InChI=1S/C8H7N3OS/c12-8-11-10-7(13-8)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H,11,12)
InChIKey
GZHLQSUNUJDZMT-UHFFFAOYSA-N
Compound name
5-(pyridin-3-ylmethyl)-3H-1,3,4-thiadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.03099 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.03827 138.5
[M+Na]+ 216.02021 151.9
[M+NH4]+ 211.06481 146.4
[M+K]+ 231.99415 145.4
[M-H]- 192.02371 140.3
[M+Na-2H]- 214.00566 146.0
[M]+ 193.03044 141.3
[M]- 193.03154 141.3
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.