CID 9638776

4-br-2-(2-(((4-ethoxybenzoyl)amino)ac)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C28H28BrN3O6
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)CNC(=O)C3=CC=C(C=C3)OCC
InChI
InChI=1S/C28H28BrN3O6/c1-3-15-37-24-12-7-20(8-13-24)28(35)38-25-14-9-22(29)16-21(25)17-31-32-26(33)18-30-27(34)19-5-10-23(11-6-19)36-4-2/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,30,34)(H,32,33)/b31-17+
InChIKey
WOLZLKKTNSFLSQ-KBVAKVRCSA-N
Compound name
[4-bromo-2-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.11615 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.12343 228.4
[M+Na]+ 604.10537 232.0
[M-H]- 580.10887 239.5
[M+NH4]+ 599.14997 234.2
[M+K]+ 620.07931 221.6
[M+H-H2O]+ 564.11341 221.1
[M+HCOO]- 626.11435 249.0
[M+CH3COO]- 640.13000 256.6
[M+Na-2H]- 602.09082 228.2
[M]+ 581.11560 251.4
[M]- 581.11670 251.4
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.