CID 4460312

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

Structural Information

Molecular Formula
C16H12I2N4O2S
SMILES
COC1=CC=C(C=C1)C2=NNC(=S)N2N=CC3=C(C(=CC(=C3)I)I)O
InChI
InChI=1S/C16H12I2N4O2S/c1-24-12-4-2-9(3-5-12)15-20-21-16(25)22(15)19-8-10-6-11(17)7-13(18)14(10)23/h2-8,23H,1H3,(H,21,25)
InChIKey
OZGMCHVCYDDODZ-UHFFFAOYSA-N
Compound name
4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(4-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 203.7
[M+Na]+ 600.86622 200.7
[M+NH4]+ 595.91082 200.8
[M+K]+ 616.84016 200.7
[M-H]- 576.86972 195.2
[M+Na-2H]- 598.85167 188.1
[M]+ 577.87645 199.2
[M]- 577.87755 199.2
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.