CID 9682698

4-br-2-(2-((2-chloroanilino)(oxo)ac)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C25H21BrClN3O5
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC=CC=C3Cl
InChI
InChI=1S/C25H21BrClN3O5/c1-2-13-34-19-10-7-16(8-11-19)25(33)35-22-12-9-18(26)14-17(22)15-28-30-24(32)23(31)29-21-6-4-3-5-20(21)27/h3-12,14-15H,2,13H2,1H3,(H,29,31)(H,30,32)/b28-15+
InChIKey
WJWUVPNCHMWOBI-RWPZCVJISA-N
Compound name
[4-bromo-2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.03534 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.04262 219.5
[M+Na]+ 580.02456 226.2
[M-H]- 556.02806 231.5
[M+NH4]+ 575.06916 227.8
[M+K]+ 595.99850 213.8
[M+H-H2O]+ 540.03260 214.2
[M+HCOO]- 602.03354 237.0
[M+CH3COO]- 616.04919 249.0
[M+Na-2H]- 578.01001 220.4
[M]+ 557.03479 243.0
[M]- 557.03589 243.0
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.