CID 45054748

4-(2-(((2-chlorobenzoyl)amino)acetyl)carbohydrazonoyl)phenyl 2-bromobenzoate

Structural Information

Molecular Formula
C23H17BrClN3O4
SMILES
C1=CC=C(C(=C1)C(=O)NCC(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3Br)Cl
InChI
InChI=1S/C23H17BrClN3O4/c24-19-7-3-1-5-17(19)23(31)32-16-11-9-15(10-12-16)13-27-28-21(29)14-26-22(30)18-6-2-4-8-20(18)25/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13+
InChIKey
KGAVJKRXTZOITR-UVHMKAGCSA-N
Compound name
[4-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0091 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.016376 208.7
[M+Na]+ 535.998318 215.7
[M-H]- 512.001824 220.7
[M+NH4]+ 531.042923 218.5
[M+K]+ 551.972258 202.7
[M+H-H2O]+ 496.006360 203.9
[M+HCOO]- 558.007301 226.8
[M+CH3COO]- 572.022951 240.9
[M+Na-2H]- 533.983766 211.0
[M]+ 513.00855142 230.1
[M]- 513.00964858 230.1
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.