CID 931631

3-((2-fluorobenzyl)thio)-5-(3-pyridinyl)-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula
C14H12FN5S
SMILES
C1=CC=C(C(=C1)CSC2=NN=C(N2N)C3=CN=CC=C3)F
InChI
InChI=1S/C14H12FN5S/c15-12-6-2-1-4-11(12)9-21-14-19-18-13(20(14)16)10-5-3-7-17-8-10/h1-8H,9,16H2
InChIKey
KMLCNRCAVFSSKX-UHFFFAOYSA-N
Compound name
3-[(2-fluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
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 164.7
[M+Na]+ 324.06896 175.8
[M-H]- 300.07246 168.7
[M+NH4]+ 319.11356 176.6
[M+K]+ 340.04290 168.4
[M+H-H2O]+ 284.07700 154.1
[M+HCOO]- 346.07794 180.6
[M+CH3COO]- 360.09359 175.6
[M+Na-2H]- 322.05441 166.4
[M]+ 301.07919 165.1
[M]- 301.08029 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

literature stripe

Patent stripe

No patent data available for this compound.