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]+ 246.049576 148.8
[M+Na]+ 268.031518 162.1
[M-H]- 244.035024 150.3
[M+NH4]+ 263.076123 165.1
[M+K]+ 284.005458 153.7
[M+H-H2O]+ 228.039560 141.1
[M+HCOO]- 290.040501 163.4
[M+CH3COO]- 304.056151 161.1
[M+Na-2H]- 266.016966 152.6
[M]+ 245.04175142 148.4
[M]- 245.04284858 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.