CID 1383087

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

Structural Information

Molecular Formula
C22H19FN4OS
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC(=CC=C3)F)C4=CN=CC=C4
InChI
InChI=1S/C22H19FN4OS/c1-2-28-20-10-8-19(9-11-20)27-21(17-6-4-12-24-14-17)25-26-22(27)29-15-16-5-3-7-18(23)13-16/h3-14H,2,15H2,1H3
InChIKey
FFJCCCDTOBFJLJ-UHFFFAOYSA-N
Compound name
3-[4-(4-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.12637 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13365 195.7
[M+Na]+ 429.11559 212.3
[M+NH4]+ 424.16019 202.6
[M+K]+ 445.08953 202.6
[M-H]- 405.11909 201.3
[M+Na-2H]- 427.10104 206.6
[M]+ 406.12582 200.3
[M]- 406.12692 200.3
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.