CID 135777349

2-hydroxy-3,5-diiodobenzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C17H15I2N5O2S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=C(C(=CC(=C3)I)I)O
InChI
InChI=1S/C17H15I2N5O2S/c1-2-26-13-5-3-10(4-6-13)16-21-22-17(27)24(16)23-20-9-11-7-12(18)8-14(19)15(11)25/h3-9,23,25H,2H2,1H3,(H,22,27)/b20-9+
InChIKey
GAZFKTPLSPEXSB-AWQFTUOYSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.90356 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.91084 204.2
[M+Na]+ 629.89278 198.8
[M-H]- 605.89628 197.2
[M+NH4]+ 624.93738 204.1
[M+K]+ 645.86672 203.5
[M+H-H2O]+ 589.90082 189.0
[M+HCOO]- 651.90176 210.5
[M+CH3COO]- 665.91741 235.0
[M+Na-2H]- 627.87823 187.1
[M]+ 606.90301 200.9
[M]- 606.90411 200.9
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.