CID 9651448

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

Structural Information

Molecular Formula
C27H21FN8O5
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=O)C2=C(N=NN2C3=NON=C3N)C4=CC=CC=C4)OC(=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C27H21FN8O5/c1-2-39-21-14-16(8-13-20(21)40-27(38)18-9-11-19(28)12-10-18)15-30-32-26(37)23-22(17-6-4-3-5-7-17)31-35-36(23)25-24(29)33-41-34-25/h3-15H,2H2,1H3,(H2,29,33)(H,32,37)/b30-15+
InChIKey
UKBWJSYZCQXBOY-FJEPWZHXSA-N
Compound name
[4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.16187 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.16915 224.0
[M+Na]+ 579.15109 230.8
[M-H]- 555.15459 236.4
[M+NH4]+ 574.19569 222.4
[M+K]+ 595.12503 226.2
[M+H-H2O]+ 539.15913 209.5
[M+HCOO]- 601.16007 244.7
[M+CH3COO]- 615.17572 230.9
[M+Na-2H]- 577.13654 223.7
[M]+ 556.16132 229.2
[M]- 556.16242 229.2
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.