CID 9627136

4-bromo-2-(2-(oxo(4-toluidino)acetyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C23H17BrClN3O4
SMILES
CC1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H17BrClN3O4/c1-14-2-9-19(10-3-14)27-21(29)22(30)28-26-13-16-12-17(24)6-11-20(16)32-23(31)15-4-7-18(25)8-5-15/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKey
NNFWIERVEKIGAK-LGJNPRDNSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0091 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.016376 209.3
[M+Na]+ 535.998318 217.3
[M-H]- 512.001824 221.8
[M+NH4]+ 531.042923 219.5
[M+K]+ 551.972258 204.3
[M+H-H2O]+ 496.006360 204.7
[M+HCOO]- 558.007301 227.4
[M+CH3COO]- 572.022951 241.6
[M+Na-2H]- 533.983766 211.0
[M]+ 513.00855142 231.1
[M]- 513.00964858 231.1
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.