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]+ 194.038266 137.2
[M+Na]+ 216.020208 148.1
[M-H]- 192.023714 139.7
[M+NH4]+ 211.064813 154.6
[M+K]+ 231.994148 143.6
[M+H-H2O]+ 176.028250 129.8
[M+HCOO]- 238.029191 154.5
[M+CH3COO]- 252.044841 150.3
[M+Na-2H]- 214.005656 141.1
[M]+ 193.03044142 138.2
[M]- 193.03153858 138.2
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.