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 207.3
[M+Na]+ 614.88192 204.2
[M+NH4]+ 609.92652 204.3
[M+K]+ 630.85586 204.0
[M-H]- 590.88542 198.9
[M+Na-2H]- 612.86737 191.6
[M]+ 591.89215 202.8
[M]- 591.89325 202.8
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.