CID 6889487

585551-62-8

Structural Information

Molecular Formula
C15H9ClFN5O2S
SMILES
C1=CC(=CC=C1C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)Cl)[N+](=O)[O-])F
InChI
InChI=1S/C15H9ClFN5O2S/c16-12-6-1-9(7-13(12)22(23)24)8-18-21-14(19-20-15(21)25)10-2-4-11(17)5-3-10/h1-8H,(H,20,25)/b18-8+
InChIKey
URZCDVPSPONNAD-QGMBQPNBSA-N
Compound name
4-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.01495 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.02223 175.3
[M+Na]+ 400.00417 190.1
[M+NH4]+ 395.04877 181.4
[M+K]+ 415.97811 185.1
[M-H]- 376.00767 179.7
[M+Na-2H]- 397.98962 183.5
[M]+ 377.01440 179.0
[M]- 377.01550 179.0
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.