CID 3809781

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
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 170.1
[M+Na]+ 337.08938 181.1
[M-H]- 313.09288 174.2
[M+NH4]+ 332.13398 182.0
[M+K]+ 353.06332 173.9
[M+H-H2O]+ 297.09742 159.2
[M+HCOO]- 359.09836 184.9
[M+CH3COO]- 373.11401 180.9
[M+Na-2H]- 335.07483 170.7
[M]+ 314.09961 172.6
[M]- 314.10071 172.6
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.