CID 9634305

4-br-2-(2-(2-(4-nitrophenoxy)propanoyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C23H17BrClN3O6
SMILES
CC(C(=O)N/N=C/C1=C(C=CC(=C1)Br)OC(=O)C2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H17BrClN3O6/c1-14(33-20-9-7-19(8-10-20)28(31)32)22(29)27-26-13-16-12-17(24)4-11-21(16)34-23(30)15-2-5-18(25)6-3-15/h2-14H,1H3,(H,27,29)/b26-13+
InChIKey
JGGXDDFLXWSEAD-LGJNPRDNSA-N
Compound name
[4-bromo-2-[(E)-[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.9989 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.00618 216.2
[M+Na]+ 567.98812 221.6
[M-H]- 543.99162 227.9
[M+NH4]+ 563.03272 223.9
[M+K]+ 583.96206 206.4
[M+H-H2O]+ 527.99616 215.3
[M+HCOO]- 589.99710 233.6
[M+CH3COO]- 604.01275 239.0
[M+Na-2H]- 565.97357 218.8
[M]+ 544.99835 238.3
[M]- 544.99945 238.3
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.