CID 6889655

586997-43-5

Structural Information

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

332.02988 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03716 172.3
[M+Na]+ 355.01910 184.7
[M-H]- 331.02260 178.0
[M+NH4]+ 350.06370 185.5
[M+K]+ 370.99304 175.3
[M+H-H2O]+ 315.02714 162.5
[M+HCOO]- 377.02808 185.2
[M+CH3COO]- 391.04373 183.5
[M+Na-2H]- 353.00455 172.9
[M]+ 332.02933 174.3
[M]- 332.03043 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.