CID 9657625

3-(2-((4-nitrophenoxy)acetyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C22H16ClN3O6
SMILES
C1=CC(=CC(=C1)OC(=O)C2=CC=C(C=C2)Cl)/C=N/NC(=O)COC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H16ClN3O6/c23-17-6-4-16(5-7-17)22(28)32-20-3-1-2-15(12-20)13-24-25-21(27)14-31-19-10-8-18(9-11-19)26(29)30/h1-13H,14H2,(H,25,27)/b24-13+
InChIKey
HNNYLYIXXWKGIP-ZMOGYAJESA-N
Compound name
[3-[(E)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.07275 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08003 204.6
[M+Na]+ 476.06197 208.0
[M-H]- 452.06547 214.7
[M+NH4]+ 471.10657 211.9
[M+K]+ 492.03591 200.1
[M+H-H2O]+ 436.07001 198.5
[M+HCOO]- 498.07095 226.3
[M+CH3COO]- 512.08660 228.0
[M+Na-2H]- 474.04742 208.9
[M]+ 453.07220 208.3
[M]- 453.07330 208.3
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.