CID 51060338

4-bromo-2-(2-((4-nitrophenoxy)acetyl)carbohydrazonoyl)phenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C23H18BrN3O7
SMILES
COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)COC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H18BrN3O7/c1-32-19-7-2-15(3-8-19)23(29)34-21-11-4-17(24)12-16(21)13-25-26-22(28)14-33-20-9-5-18(6-10-20)27(30)31/h2-13H,14H2,1H3,(H,26,28)/b25-13+
InChIKey
BNODVNDNJCPQRS-DHRITJCHSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.03284 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.04012 212.3
[M+Na]+ 550.02206 216.7
[M-H]- 526.02556 224.1
[M+NH4]+ 545.06666 219.5
[M+K]+ 565.99600 203.1
[M+H-H2O]+ 510.03010 209.7
[M+HCOO]- 572.03104 234.7
[M+CH3COO]- 586.04669 237.3
[M+Na-2H]- 548.00751 216.6
[M]+ 527.03229 233.4
[M]- 527.03339 233.4
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.