CID 829904

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

Structural Information

Molecular Formula
C17H15FN4S
SMILES
C=CCN1C(=NN=C1SCC2=CC=CC=C2F)C3=CC=CC=N3
InChI
InChI=1S/C17H15FN4S/c1-2-11-22-16(15-9-5-6-10-19-15)20-21-17(22)23-12-13-7-3-4-8-14(13)18/h2-10H,1,11-12H2
InChIKey
JPZXSEROPKVJQI-UHFFFAOYSA-N
Compound name
2-[5-[(2-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 174.0
[M+Na]+ 349.08938 184.8
[M-H]- 325.09288 177.9
[M+NH4]+ 344.13398 185.3
[M+K]+ 365.06332 176.8
[M+H-H2O]+ 309.09742 162.9
[M+HCOO]- 371.09836 188.6
[M+CH3COO]- 385.11401 184.4
[M+Na-2H]- 347.07483 174.0
[M]+ 326.09961 176.2
[M]- 326.10071 176.2
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.