CID 933493

675190-30-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
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]+ 302.087016 164.7
[M+Na]+ 324.068958 175.8
[M-H]- 300.072464 168.7
[M+NH4]+ 319.113563 176.6
[M+K]+ 340.042898 168.4
[M+H-H2O]+ 284.077000 154.1
[M+HCOO]- 346.077941 180.6
[M+CH3COO]- 360.093591 175.6
[M+Na-2H]- 322.054406 166.4
[M]+ 301.07919142 165.1
[M]- 301.08028858 165.1
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.