CID 6884373

2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(3-nitrophenyl)methylidene]acetohydrazide

Structural Information

Molecular Formula
C20H20N6O4S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H20N6O4S/c1-3-25-19(15-7-9-17(30-2)10-8-15)23-24-20(25)31-13-18(27)22-21-12-14-5-4-6-16(11-14)26(28)29/h4-12H,3,13H2,1-2H3,(H,22,27)/b21-12+
InChIKey
TZRDXHLMLXPLKW-CIAFOILYSA-N
Compound name
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.12668 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13396 198.3
[M+Na]+ 463.11590 210.0
[M+NH4]+ 458.16050 202.7
[M+K]+ 479.08984 206.5
[M-H]- 439.11940 203.6
[M+Na-2H]- 461.10135 205.6
[M]+ 440.12613 201.4
[M]- 440.12723 201.4
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.