CID 9560094

497824-01-8

Structural Information

Molecular Formula
C14H9BrFN5S
SMILES
C1=CC=NC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)F
InChI
InChI=1S/C14H9BrFN5S/c15-10-4-5-11(16)9(7-10)8-18-21-13(19-20-14(21)22)12-3-1-2-6-17-12/h1-8H,(H,20,22)/b18-8+
InChIKey
WUSQTMLYVPKYRD-QGMBQPNBSA-N
Compound name
4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.9746 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.98188 164.6
[M+Na]+ 399.96382 179.9
[M-H]- 375.96732 172.1
[M+NH4]+ 395.00842 178.3
[M+K]+ 415.93776 164.2
[M+H-H2O]+ 359.97186 161.8
[M+HCOO]- 421.97280 179.9
[M+CH3COO]- 435.98845 177.9
[M+Na-2H]- 397.94927 168.6
[M]+ 376.97405 183.7
[M]- 376.97515 183.7
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.