CID 135606615

478256-38-1

Structural Information

Molecular Formula
C16H12I2N4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C(=CC(=C3)I)I)O
InChI
InChI=1S/C16H12I2N4OS/c1-9-3-2-4-10(5-9)15-20-21-16(24)22(15)19-8-11-6-12(17)7-13(18)14(11)23/h2-8,23H,1H3,(H,21,24)/b19-8+
InChIKey
VESWMIUTLTXHAF-UFWORHAWSA-N
Compound name
4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.88214 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.88942 187.6
[M+Na]+ 584.87136 183.8
[M-H]- 560.87486 180.8
[M+NH4]+ 579.91596 189.5
[M+K]+ 600.84530 188.2
[M+H-H2O]+ 544.87940 173.3
[M+HCOO]- 606.88034 193.6
[M+CH3COO]- 620.89599 189.0
[M+Na-2H]- 582.85681 170.7
[M]+ 561.88159 183.8
[M]- 561.88269 183.8
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.