CID 5350923

5-(4-chlorophenyl)-4-{[(e)-(3-fluorophenyl)methylidene]amino}-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C15H10ClFN4S
SMILES
C1=CC(=CC(=C1)F)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H10ClFN4S/c16-12-6-4-11(5-7-12)14-19-20-15(22)21(14)18-9-10-2-1-3-13(17)8-10/h1-9H,(H,20,22)/b18-9+
InChIKey
FYDFJNVGYIDLCE-GIJQJNRQSA-N
Compound name
3-(4-chlorophenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.02988 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.037156 172.3
[M+Na]+ 355.019098 184.7
[M-H]- 331.022604 178.0
[M+NH4]+ 350.063703 185.5
[M+K]+ 370.993038 175.3
[M+H-H2O]+ 315.027140 162.5
[M+HCOO]- 377.028081 185.2
[M+CH3COO]- 391.043731 183.5
[M+Na-2H]- 353.004546 172.9
[M]+ 332.02933142 174.3
[M]- 332.03042858 174.3
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.