CID 937065

578758-14-2

Structural Information

Molecular Formula
C14H12FN5S
SMILES
C1=CC(=CN=C1)C2=NN=C(N2N)SCC3=CC=C(C=C3)F
InChI
InChI=1S/C14H12FN5S/c15-12-5-3-10(4-6-12)9-21-14-19-18-13(20(14)16)11-2-1-7-17-8-11/h1-8H,9,16H2
InChIKey
YAXATNLHOAPIAP-UHFFFAOYSA-N
Compound name
3-[(4-fluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

301.07974 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08702 164.5
[M+Na]+ 324.06896 178.4
[M+NH4]+ 319.11356 171.4
[M+K]+ 340.04290 171.0
[M-H]- 300.07246 167.9
[M+Na-2H]- 322.05441 173.5
[M]+ 301.07919 167.8
[M]- 301.08029 167.8
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.