CID 9639136

4-br-2-(2-((4-ethylanilino)(oxo)ac)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C26H24BrN3O6
SMILES
CCC1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C26H24BrN3O6/c1-4-16-5-9-20(10-6-16)29-24(31)25(32)30-28-15-18-13-19(27)8-12-21(18)36-26(33)17-7-11-22(34-2)23(14-17)35-3/h5-15H,4H2,1-3H3,(H,29,31)(H,30,32)/b28-15+
InChIKey
XLLLVLJKYCWAJD-RWPZCVJISA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.08484 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.09212 220.5
[M+Na]+ 576.07406 226.0
[M-H]- 552.07756 232.5
[M+NH4]+ 571.11866 227.9
[M+K]+ 592.04800 216.0
[M+H-H2O]+ 536.08210 213.8
[M+HCOO]- 598.08304 241.8
[M+CH3COO]- 612.09869 252.0
[M+Na-2H]- 574.05951 220.6
[M]+ 553.08429 243.3
[M]- 553.08539 243.3
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.