CID 9637036

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

Structural Information

Molecular Formula
C17H15Cl2N5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C17H15Cl2N5OS/c1-2-25-13-8-6-11(7-9-13)16-21-22-17(26)24(16)23-20-10-12-4-3-5-14(18)15(12)19/h3-10,23H,2H2,1H3,(H,22,26)/b20-10+
InChIKey
FEOMJGHODDAYRQ-KEBDBYFISA-N
Compound name
4-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.03745 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.04473 193.3
[M+Na]+ 430.02667 208.4
[M+NH4]+ 425.07127 200.2
[M+K]+ 446.00061 198.9
[M-H]- 406.03017 198.4
[M+Na-2H]- 428.01212 201.5
[M]+ 407.03690 197.8
[M]- 407.03800 197.8
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.