CID 9637719

4-br-2-(2-(((4-ethoxybenzoyl)amino)ac)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C25H21BrClN3O5
SMILES
CCOC1=CC=C(C=C1)C(=O)NCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C25H21BrClN3O5/c1-2-34-19-10-7-16(8-11-19)24(32)28-15-23(31)30-29-14-17-13-18(26)9-12-22(17)35-25(33)20-5-3-4-6-21(20)27/h3-14H,2,15H2,1H3,(H,28,32)(H,30,31)/b29-14+
InChIKey
IWKLEJQDSPXMDT-IPPBACCNSA-N
Compound name
[4-bromo-2-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.03534 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.04262 219.2
[M+Na]+ 580.02456 225.8
[M-H]- 556.02806 231.1
[M+NH4]+ 575.06916 227.4
[M+K]+ 595.99850 213.4
[M+H-H2O]+ 540.03260 213.9
[M+HCOO]- 602.03354 236.7
[M+CH3COO]- 616.04919 249.6
[M+Na-2H]- 578.01001 220.1
[M]+ 557.03479 242.8
[M]- 557.03589 242.8
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.