CID 838364

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

Structural Information

Molecular Formula
C8H6FN3S
SMILES
C1=CC(=CC=C1C2=NC(=S)NN2)F
InChI
InChI=1S/C8H6FN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKey
YJFTVTOWNFZLSW-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

195.02664 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.03392 136.1
[M+Na]+ 218.01586 147.6
[M-H]- 194.01936 136.2
[M+NH4]+ 213.06046 153.0
[M+K]+ 233.98980 141.1
[M+H-H2O]+ 178.02390 128.4
[M+HCOO]- 240.02484 150.6
[M+CH3COO]- 254.04049 148.5
[M+Na-2H]- 216.00131 138.3
[M]+ 195.02609 133.3
[M]- 195.02719 133.3
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