CID 9638467

676539-71-2

Structural Information

Molecular Formula
C16H12BrFN4OS
SMILES
COC1=C(C=C(C=C1)Br)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H12BrFN4OS/c1-23-14-7-4-12(17)8-11(14)9-19-22-15(20-21-16(22)24)10-2-5-13(18)6-3-10/h2-9H,1H3,(H,21,24)/b19-9+
InChIKey
AYCZBSLKUWKTMP-DJKKODMXSA-N
Compound name
4-[(E)-(5-bromo-2-methoxyphenyl)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

405.98993 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.99721 179.2
[M+Na]+ 428.97915 183.8
[M+NH4]+ 424.02375 182.2
[M+K]+ 444.95309 182.2
[M-H]- 404.98265 180.9
[M+Na-2H]- 426.96460 183.8
[M]+ 405.98938 179.5
[M]- 405.99048 179.5
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.