CID 135717165

2,4-diiodo-6-((e)-{[3-(2-methoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]imino}methyl)phenol

Structural Information

Molecular Formula
C16H12I2N4O2S
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=C(C(=CC(=C3)I)I)O
InChI
InChI=1S/C16H12I2N4O2S/c1-24-13-5-3-2-4-11(13)15-20-21-16(25)22(15)19-8-9-6-10(17)7-12(18)14(9)23/h2-8,23H,1H3,(H,21,25)/b19-8+
InChIKey
NNWLQJOIJLZITH-UFWORHAWSA-N
Compound name
4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.877 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.88428 192.6
[M+Na]+ 600.86622 188.5
[M-H]- 576.86972 185.8
[M+NH4]+ 595.91082 193.9
[M+K]+ 616.84016 193.5
[M+H-H2O]+ 560.87426 178.1
[M+HCOO]- 622.87520 198.7
[M+CH3COO]- 636.89085 193.7
[M+Na-2H]- 598.85167 175.7
[M]+ 577.87645 189.8
[M]- 577.87755 189.8
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.