CID 135616028

478254-53-4

Structural Information

Molecular Formula

C₁₅H₉ClI₂N₄OS

SMILES

C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=C(C(=CC(=C3)I)I)O)Cl

InChI

InChI=1S/C15H9ClI2N4OS/c16-11-4-2-1-3-10(11)14-20-21-15(24)22(14)19-7-8-5-9(17)6-12(18)13(8)23/h1-7,23H,(H,21,24)/b19-7+

InChIKey

QUAPKDOROQSRFR-FBCYGCLPSA-N

Compound name

3-(2-chlorophenyl)-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: 581.8275 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	582.834776	187.6
[M+Na]+	604.816718	184.6
[M-H]-	580.820224	180.8
[M+NH4]+	599.861323	189.6
[M+K]+	620.790658	188.3
[M+H-H2O]+	564.824760	173.7
[M+HCOO]-	626.825701	190.3
[M+CH3COO]-	640.841351	189.1
[M+Na-2H]-	602.802166	170.9
[M]+	581.82695142	185.2
[M]-	581.82804858	185.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.