CID 951868

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

Structural Information

Molecular Formula
C15H12FN3S
SMILES
C1=CC=C(C=C1)CC2=NNC(=S)N2C3=CC=C(C=C3)F
InChI
InChI=1S/C15H12FN3S/c16-12-6-8-13(9-7-12)19-14(17-18-15(19)20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
InChIKey
ZCLBCEBDCGFERI-UHFFFAOYSA-N
Compound name
3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0736 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08088 163.3
[M+Na]+ 308.06282 178.3
[M+NH4]+ 303.10742 171.0
[M+K]+ 324.03676 169.8
[M-H]- 284.06632 166.7
[M+Na-2H]- 306.04827 172.4
[M]+ 285.07305 166.9
[M]- 285.07415 166.9
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.