CID 9672206

4-(2-((3,4-dichloroanilino)(oxo)ac)carbohydrazonoyl)-2-meo-ph 3-bromobenzoate

Structural Information

Molecular Formula
C23H16BrCl2N3O5
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C(=O)NC2=CC(=C(C=C2)Cl)Cl)OC(=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C23H16BrCl2N3O5/c1-33-20-9-13(5-8-19(20)34-23(32)14-3-2-4-15(24)10-14)12-27-29-22(31)21(30)28-16-6-7-17(25)18(26)11-16/h2-12H,1H3,(H,28,30)(H,29,31)/b27-12+
InChIKey
CYMIHFFUQKSLCI-KKMKTNMSSA-N
Compound name
[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.965 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.97228 214.4
[M+Na]+ 585.95422 223.6
[M-H]- 561.95772 226.6
[M+NH4]+ 580.99882 223.6
[M+K]+ 601.92816 210.6
[M+H-H2O]+ 545.96226 210.7
[M+HCOO]- 607.96320 228.1
[M+CH3COO]- 621.97885 248.0
[M+Na-2H]- 583.93967 215.3
[M]+ 562.96445 239.3
[M]- 562.96555 239.3
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.