CID 135630459

578718-42-0

Structural Information

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

421.98483 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.99211 184.0
[M+Na]+ 444.97405 187.9
[M+NH4]+ 440.01865 186.1
[M+K]+ 460.94799 187.2
[M-H]- 420.97755 184.9
[M+Na-2H]- 442.95950 187.4
[M]+ 421.98428 183.9
[M]- 421.98538 183.9
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.