CID 937714

674809-44-0

Structural Information

Molecular Formula
C15H13FN4S
SMILES
CN1C(=NN=C1SCC2=CC=C(C=C2)F)C3=CC=NC=C3
InChI
InChI=1S/C15H13FN4S/c1-20-14(12-6-8-17-9-7-12)18-19-15(20)21-10-11-2-4-13(16)5-3-11/h2-9H,10H2,1H3
InChIKey
FSPCGSDTRWJJOV-UHFFFAOYSA-N
Compound name
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

300.0845 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09178 167.0
[M+Na]+ 323.07372 182.3
[M+NH4]+ 318.11832 174.4
[M+K]+ 339.04766 173.8
[M-H]- 299.07722 170.3
[M+Na-2H]- 321.05917 176.3
[M]+ 300.08395 170.6
[M]- 300.08505 170.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.