CID 6890630

676160-56-8

Structural Information

Molecular Formula
C15H9BrF2N4S
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)F)F
InChI
InChI=1S/C15H9BrF2N4S/c16-10-5-6-12(17)9(7-10)8-19-22-14(20-21-15(22)23)11-3-1-2-4-13(11)18/h1-8H,(H,21,23)/b19-8+
InChIKey
BFLCVIJHCOGYJE-UFWORHAWSA-N
Compound name
4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.96994 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.97722 170.3
[M+Na]+ 416.95916 185.8
[M-H]- 392.96266 177.9
[M+NH4]+ 412.00376 184.7
[M+K]+ 432.93310 169.7
[M+H-H2O]+ 376.96720 166.9
[M+HCOO]- 438.96814 185.3
[M+CH3COO]- 452.98379 183.5
[M+Na-2H]- 414.94461 172.4
[M]+ 393.96939 188.7
[M]- 393.97049 188.7
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.