CID 933944

2-(4-allyl-5-((3-fluorobenzyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C17H15FN4S
SMILES
C=CCN1C(=NN=C1SCC2=CC(=CC=C2)F)C3=CC=CC=N3
InChI
InChI=1S/C17H15FN4S/c1-2-10-22-16(15-8-3-4-9-19-15)20-21-17(22)23-12-13-6-5-7-14(18)11-13/h2-9,11H,1,10,12H2
InChIKey
CMYVRKAHSLZZKX-UHFFFAOYSA-N
Compound name
2-[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.10016 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10744 175.3
[M+Na]+ 349.08938 190.2
[M+NH4]+ 344.13398 182.1
[M+K]+ 365.06332 181.2
[M-H]- 325.09288 178.3
[M+Na-2H]- 347.07483 184.0
[M]+ 326.09961 178.7
[M]- 326.10071 178.7
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.