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 166.0
[M+Na]+ 322.07845 177.0
[M-H]- 298.08195 171.5
[M+NH4]+ 317.12305 179.9
[M+K]+ 338.05239 170.1
[M+H-H2O]+ 282.08649 155.8
[M+HCOO]- 344.08743 182.2
[M+CH3COO]- 358.10308 177.6
[M+Na-2H]- 320.06390 166.7
[M]+ 299.08868 168.2
[M]- 299.08978 168.2
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.