CID 716904

5-furan-2-yl-4h(1,2,4)triazole-3-thiol

Structural Information

Molecular Formula
C6H5N3OS
SMILES
C1=COC(=C1)C2=NC(=S)NN2
InChI
InChI=1S/C6H5N3OS/c11-6-7-5(8-9-6)4-2-1-3-10-4/h1-3H,(H2,7,8,9,11)
InChIKey
PQFBWTHPDGFZBD-UHFFFAOYSA-N
Compound name
5-(furan-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

47
Patents

167.01534 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02262 129.3
[M+Na]+ 190.00456 141.9
[M-H]- 166.00806 132.1
[M+NH4]+ 185.04916 147.8
[M+K]+ 205.97850 138.5
[M+H-H2O]+ 150.01260 123.3
[M+HCOO]- 212.01354 147.3
[M+CH3COO]- 226.02919 143.5
[M+Na-2H]- 187.99001 132.3
[M]+ 167.01479 130.7
[M]- 167.01589 130.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe