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]+ 286.080876 161.6
[M+Na]+ 308.062818 172.9
[M-H]- 284.066324 166.0
[M+NH4]+ 303.107423 175.4
[M+K]+ 324.036758 164.7
[M+H-H2O]+ 268.070860 152.1
[M+HCOO]- 330.071801 176.8
[M+CH3COO]- 344.087451 173.0
[M+Na-2H]- 306.048266 162.4
[M]+ 285.07305142 161.0
[M]- 285.07414858 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.