CID 135630473

716335-57-8

Structural Information

Molecular Formula
C15H9FI2N4OS
SMILES
C1=CC(=CC=C1C2=NNC(=S)N2/N=C/C3=C(C(=CC(=C3)I)I)O)F
InChI
InChI=1S/C15H9FI2N4OS/c16-10-3-1-8(2-4-10)14-20-21-15(24)22(14)19-7-9-5-11(17)6-12(18)13(9)23/h1-7,23H,(H,21,24)/b19-7+
InChIKey
IEKJXEKDSAODDM-FBCYGCLPSA-N
Compound name
3-(4-fluorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.85706 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.86434 184.2
[M+Na]+ 588.84628 180.8
[M-H]- 564.84978 176.4
[M+NH4]+ 583.89088 185.9
[M+K]+ 604.82022 185.0
[M+H-H2O]+ 548.85432 169.3
[M+HCOO]- 610.85526 189.7
[M+CH3COO]- 624.87091 185.6
[M+Na-2H]- 586.83173 167.4
[M]+ 565.85651 179.5
[M]- 565.85761 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.