CID 135632164

613249-87-9

Structural Information

Molecular Formula
C17H14I2N4O2S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C(=CC(=C3)I)I)O
InChI
InChI=1S/C17H14I2N4O2S/c1-2-25-13-5-3-4-10(7-13)16-21-22-17(26)23(16)20-9-11-6-12(18)8-14(19)15(11)24/h3-9,24H,2H2,1H3,(H,22,26)/b20-9+
InChIKey
HTMKZEKXBSONSM-AWQFTUOYSA-N
Compound name
3-(3-ethoxyphenyl)-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

591.8927 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.89998 196.9
[M+Na]+ 614.88192 192.4
[M-H]- 590.88542 189.9
[M+NH4]+ 609.92652 197.6
[M+K]+ 630.85586 197.2
[M+H-H2O]+ 574.88996 182.1
[M+HCOO]- 636.89090 202.6
[M+CH3COO]- 650.90655 197.5
[M+Na-2H]- 612.86737 179.4
[M]+ 591.89215 194.3
[M]- 591.89325 194.3
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.