CID 931757

618426-81-6

Structural Information

Molecular Formula
C16H15FN4S
SMILES
CCN1C(=NN=C1SCC2=CC(=CC=C2)F)C3=CC=NC=C3
InChI
InChI=1S/C16H15FN4S/c1-2-21-15(13-6-8-18-9-7-13)19-20-16(21)22-11-12-4-3-5-14(17)10-12/h3-10H,2,11H2,1H3
InChIKey
JFJRAEDSEOVVGQ-UHFFFAOYSA-N
Compound name
4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

314.10016 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10744 171.3
[M+Na]+ 337.08938 186.4
[M+NH4]+ 332.13398 178.6
[M+K]+ 353.06332 177.8
[M-H]- 313.09288 174.6
[M+Na-2H]- 335.07483 180.4
[M]+ 314.09961 174.9
[M]- 314.10071 174.9
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.