CID 6886487

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

Structural Information

Molecular Formula
C20H19ClN6O4S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H19ClN6O4S/c1-3-26-19(14-5-7-15(31-2)8-6-14)24-25-20(26)32-12-18(28)23-22-11-13-4-9-16(21)17(10-13)27(29)30/h4-11H,3,12H2,1-2H3,(H,23,28)/b22-11+
InChIKey
KPFSRLMBHURAKC-SSDVNMTOSA-N
Compound name
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.0877 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.09498 209.4
[M+Na]+ 497.07692 215.2
[M-H]- 473.08042 217.1
[M+NH4]+ 492.12152 215.3
[M+K]+ 513.05086 204.8
[M+H-H2O]+ 457.08496 203.0
[M+HCOO]- 519.08590 224.0
[M+CH3COO]- 533.10155 231.9
[M+Na-2H]- 495.06237 211.4
[M]+ 474.08715 214.9
[M]- 474.08825 214.9
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.