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 161.6
[M+Na]+ 308.06282 172.9
[M-H]- 284.06632 166.0
[M+NH4]+ 303.10742 175.4
[M+K]+ 324.03676 164.7
[M+H-H2O]+ 268.07086 152.1
[M+HCOO]- 330.07180 176.8
[M+CH3COO]- 344.08745 173.0
[M+Na-2H]- 306.04827 162.4
[M]+ 285.07305 161.0
[M]- 285.07415 161.0
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.