CID 9638712

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

Structural Information

Molecular Formula
C25H22BrN3O5
SMILES
CCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)C
InChI
InChI=1S/C25H22BrN3O5/c1-3-33-21-11-6-17(7-12-21)25(32)34-22-13-8-19(26)14-18(22)15-27-29-24(31)23(30)28-20-9-4-16(2)5-10-20/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31)/b27-15+
InChIKey
MXOSGTKKHVQAIO-JFLMPSFJSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.0743 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.08158 210.7
[M+Na]+ 546.06352 212.6
[M+NH4]+ 541.10812 211.7
[M+K]+ 562.03746 212.3
[M-H]- 522.06702 214.4
[M+Na-2H]- 544.04897 214.8
[M]+ 523.07375 210.6
[M]- 523.07485 210.6
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.