CID 135613369

677738-00-0

Structural Information

Molecular Formula
C16H12BrFN4O2S
SMILES
COC1=C(C(=CC(=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F)Br)O
InChI
InChI=1S/C16H12BrFN4O2S/c1-24-13-7-9(6-11(17)14(13)23)8-19-22-15(20-21-16(22)25)10-4-2-3-5-12(10)18/h2-8,23H,1H3,(H,21,25)/b19-8+
InChIKey
DDHSMYXINOFXSY-UFWORHAWSA-N
Compound name
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.98483 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.99211 177.1
[M+Na]+ 444.97405 191.6
[M-H]- 420.97755 184.8
[M+NH4]+ 440.01865 189.7
[M+K]+ 460.94799 176.2
[M+H-H2O]+ 404.98209 174.3
[M+HCOO]- 466.98303 191.6
[M+CH3COO]- 480.99868 189.6
[M+Na-2H]- 442.95950 178.6
[M]+ 421.98428 197.8
[M]- 421.98538 197.8
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.