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]+ 558.042616 219.5
[M+Na]+ 580.024558 226.2
[M-H]- 556.028064 231.5
[M+NH4]+ 575.069163 227.8
[M+K]+ 595.998498 213.8
[M+H-H2O]+ 540.032600 214.2
[M+HCOO]- 602.033541 237.0
[M+CH3COO]- 616.049191 249.0
[M+Na-2H]- 578.010006 220.4
[M]+ 557.03479142 243.0
[M]- 557.03588858 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.