CID 854789

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

Structural Information

Molecular Formula
C8H7FN4S
SMILES
C1=CC(=CC=C1C2=NNC(=S)N2N)F
InChI
InChI=1S/C8H7FN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKey
KFHVTGBJHALSNP-UHFFFAOYSA-N
Compound name
4-amino-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

210.03755 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.04483 140.2
[M+Na]+ 233.02677 152.1
[M-H]- 209.03027 141.4
[M+NH4]+ 228.07137 156.8
[M+K]+ 249.00071 145.8
[M+H-H2O]+ 193.03481 132.1
[M+HCOO]- 255.03575 156.5
[M+CH3COO]- 269.05140 152.7
[M+Na-2H]- 231.01222 141.8
[M]+ 210.03700 137.9
[M]- 210.03810 137.9
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