CID 9651740

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

Structural Information

Molecular Formula
C25H19BrN8O3
SMILES
C1=CC=C(C=C1)C2=C(N(N=N2)C3=NON=C3N)C(=O)N/N=C/C4=CC=C(C=C4)OCC5=CC=C(C=C5)Br
InChI
InChI=1S/C25H19BrN8O3/c26-19-10-6-17(7-11-19)15-36-20-12-8-16(9-13-20)14-28-30-25(35)22-21(18-4-2-1-3-5-18)29-33-34(22)24-23(27)31-37-32-24/h1-14H,15H2,(H2,27,31)(H,30,35)/b28-14+
InChIKey
VXOMZKQFIMCEQK-CCVNUDIWSA-N
Compound name
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.07635 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.08363 212.5
[M+Na]+ 581.06557 221.6
[M-H]- 557.06907 227.2
[M+NH4]+ 576.11017 215.5
[M+K]+ 597.03951 209.9
[M+H-H2O]+ 541.07361 206.0
[M+HCOO]- 603.07455 233.1
[M+CH3COO]- 617.09020 221.9
[M+Na-2H]- 579.05102 215.8
[M]+ 558.07580 233.8
[M]- 558.07690 233.8
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.