CID 9607926

3-[(e)-(2-{[1-(4-amino-1,2,5-oxadiazol-3-yl)-4-phenyl-1h-1,2,3-triazol-5-yl]carbonyl}hydrazono)methyl]phenyl 4-nitrobenzoate

Structural Information

Molecular Formula
C25H17N9O6
SMILES
C1=CC=C(C=C1)C2=C(N(N=N2)C3=NON=C3N)C(=O)N/N=C/C4=CC(=CC=C4)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C25H17N9O6/c26-22-23(31-40-30-22)33-21(20(28-32-33)16-6-2-1-3-7-16)24(35)29-27-14-15-5-4-8-19(13-15)39-25(36)17-9-11-18(12-10-17)34(37)38/h1-14H,(H2,26,30)(H,29,35)/b27-14+
InChIKey
YKCDCGHNSNXQGJ-MZJWZYIUSA-N
Compound name
[3-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.1302 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.13748 213.5
[M+Na]+ 562.11942 216.6
[M-H]- 538.12292 227.0
[M+NH4]+ 557.16402 210.8
[M+K]+ 578.09336 209.1
[M+H-H2O]+ 522.12746 203.6
[M+HCOO]- 584.12840 236.0
[M+CH3COO]- 598.14405 245.9
[M+Na-2H]- 560.10487 219.7
[M]+ 539.12965 214.5
[M]- 539.13075 214.5
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.