CID 6885556

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

Structural Information

Molecular Formula
C20H20N6O4S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H20N6O4S/c1-3-25-19(15-6-10-17(30-2)11-7-15)23-24-20(25)31-13-18(27)22-21-12-14-4-8-16(9-5-14)26(28)29/h4-12H,3,13H2,1-2H3,(H,22,27)/b21-12+
InChIKey
HDZIACYQPVAWFQ-CIAFOILYSA-N
Compound name
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-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 201.2
[M+Na]+ 463.11590 206.0
[M-H]- 439.11940 208.9
[M+NH4]+ 458.16050 207.4
[M+K]+ 479.08984 196.5
[M+H-H2O]+ 423.12394 194.1
[M+HCOO]- 485.12488 220.6
[M+CH3COO]- 499.14053 227.4
[M+Na-2H]- 461.10135 204.6
[M]+ 440.12613 204.2
[M]- 440.12723 204.2
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.