CID 652295

5-(4-fluorophenyl)-4h-1,2,4-triazol-3-amine

Structural Information

Molecular Formula
C8H7FN4
SMILES
C1=CC(=CC=C1C2=NC(=NN2)N)F
InChI
InChI=1S/C8H7FN4/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
InChIKey
NPXAOQLRLGISLR-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

178.06548 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.072756 134.0
[M+Na]+ 201.054698 143.9
[M-H]- 177.058204 134.5
[M+NH4]+ 196.099303 150.8
[M+K]+ 217.028638 139.3
[M+H-H2O]+ 161.062740 124.8
[M+HCOO]- 223.063681 155.1
[M+CH3COO]- 237.079331 146.6
[M+Na-2H]- 199.040146 139.7
[M]+ 178.06493142 129.6
[M]- 178.06602858 129.6
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

patents stripe