CID 3596604

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

Structural Information

Molecular Formula
C16H14FN3S
SMILES
CSC1=NN=C(N1C2=CC=C(C=C2)F)CC3=CC=CC=C3
InChI
InChI=1S/C16H14FN3S/c1-21-16-19-18-15(11-12-5-3-2-4-6-12)20(16)14-9-7-13(17)8-10-14/h2-10H,11H2,1H3
InChIKey
MMNPLODBOXWXCY-UHFFFAOYSA-N
Compound name
3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08923 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09651 167.7
[M+Na]+ 322.07845 183.1
[M+NH4]+ 317.12305 175.9
[M+K]+ 338.05239 174.1
[M-H]- 298.08195 171.9
[M+Na-2H]- 320.06390 177.3
[M]+ 299.08868 171.7
[M]- 299.08978 171.7
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.