CID 9682070

1-(4-amino-1,2,5-oxadiazol-3-yl)-n'-((e)-{2-[(2,6-dichlorobenzyl)oxy]-5-nitrophenyl}methylidene)-4-phenyl-1h-1,2,3-triazole-5-carbohydrazide

Structural Information

Molecular Formula
C25H17Cl2N9O5
SMILES
C1=CC=C(C=C1)C2=C(N(N=N2)C3=NON=C3N)C(=O)N/N=C/C4=C(C=CC(=C4)[N+](=O)[O-])OCC5=C(C=CC=C5Cl)Cl
InChI
InChI=1S/C25H17Cl2N9O5/c26-18-7-4-8-19(27)17(18)13-40-20-10-9-16(36(38)39)11-15(20)12-29-31-25(37)22-21(14-5-2-1-3-6-14)30-34-35(22)24-23(28)32-41-33-24/h1-12H,13H2,(H2,28,32)(H,31,37)/b29-12+
InChIKey
ALADYTMIFVPERK-XKJRVUDJSA-N
Compound name
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[2-[(2,6-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.073 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.08028 231.9
[M+Na]+ 616.06222 237.2
[M-H]- 592.06572 243.9
[M+NH4]+ 611.10682 229.2
[M+K]+ 632.03616 228.0
[M+H-H2O]+ 576.07026 221.8
[M+HCOO]- 638.07120 245.0
[M+CH3COO]- 652.08685 252.8
[M+Na-2H]- 614.04767 234.9
[M]+ 593.07245 237.6
[M]- 593.07355 237.6
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.