CID 9623860

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

Structural Information

Molecular Formula
C27H24N8O4
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=O)C2=C(N=NN2C3=NON=C3N)C4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C27H24N8O4/c1-2-37-22-15-19(13-14-21(22)38-17-18-9-5-3-6-10-18)16-29-31-27(36)24-23(20-11-7-4-8-12-20)30-34-35(24)26-25(28)32-39-33-26/h3-16H,2,17H2,1H3,(H2,28,32)(H,31,36)/b29-16+
InChIKey
ZRSGGUNMBUUVBI-MUFRIFMGSA-N
Compound name
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.1921 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.19938 217.9
[M+Na]+ 547.18132 224.3
[M-H]- 523.18482 230.8
[M+NH4]+ 542.22592 217.6
[M+K]+ 563.15526 219.1
[M+H-H2O]+ 507.18936 203.7
[M+HCOO]- 569.19030 240.3
[M+CH3COO]- 583.20595 225.3
[M+Na-2H]- 545.16677 219.6
[M]+ 524.19155 223.4
[M]- 524.19265 223.4
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.