CID 45055222

4-(2-(2-(2-nitrophenoxy)propanoyl)carbohydrazonoyl)phenyl 2-bromobenzoate

Structural Information

Molecular Formula
C23H18BrN3O6
SMILES
CC(C(=O)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2Br)OC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C23H18BrN3O6/c1-15(32-21-9-5-4-8-20(21)27(30)31)22(28)26-25-14-16-10-12-17(13-11-16)33-23(29)18-6-2-3-7-19(18)24/h2-15H,1H3,(H,26,28)/b25-14+
InChIKey
CSIAZEBGZOVRAW-AFUMVMLFSA-N
Compound name
[4-[(E)-[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.0379 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.04518 210.1
[M+Na]+ 534.02712 213.9
[M-H]- 510.03062 221.7
[M+NH4]+ 529.07172 217.8
[M+K]+ 550.00106 200.0
[M+H-H2O]+ 494.03516 208.0
[M+HCOO]- 556.03610 231.7
[M+CH3COO]- 570.05175 234.8
[M+Na-2H]- 532.01257 213.7
[M]+ 511.03735 229.2
[M]- 511.03845 229.2
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.