CID 105601657

5-(4-fluoronaphthalen-1-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C12H8FN3S
SMILES
C1=CC=C2C(=C1)C(=CC=C2F)C3=NC(=S)NN3
InChI
InChI=1S/C12H8FN3S/c13-10-6-5-9(11-14-12(17)16-15-11)7-3-1-2-4-8(7)10/h1-6H,(H2,14,15,16,17)
InChIKey
GDZPLJVTYVDOPT-UHFFFAOYSA-N
Compound name
5-(4-fluoronaphthalen-1-yl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.0423 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.04958 148.8
[M+Na]+ 268.03152 162.1
[M-H]- 244.03502 150.3
[M+NH4]+ 263.07612 165.1
[M+K]+ 284.00546 153.7
[M+H-H2O]+ 228.03956 141.1
[M+HCOO]- 290.04050 163.4
[M+CH3COO]- 304.05615 161.1
[M+Na-2H]- 266.01697 152.6
[M]+ 245.04175 148.4
[M]- 245.04285 148.4
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.