CID 9638602

1-(2-(2-(4-nitrophenoxy)propanoyl)carbohydrazonoyl)-2-naphthyl 4-chlorobenzoate

Structural Information

Molecular Formula
C27H20ClN3O6
SMILES
CC(C(=O)N/N=C/C1=C(C=CC2=CC=CC=C21)OC(=O)C3=CC=C(C=C3)Cl)OC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H20ClN3O6/c1-17(36-22-13-11-21(12-14-22)31(34)35)26(32)30-29-16-24-23-5-3-2-4-18(23)8-15-25(24)37-27(33)19-6-9-20(28)10-7-19/h2-17H,1H3,(H,30,32)/b29-16+
InChIKey
JGUPWBQNDMPHKI-MUFRIFMGSA-N
Compound name
[1-[(E)-[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.10406 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.11134 220.9
[M+Na]+ 540.09328 223.2
[M-H]- 516.09678 231.2
[M+NH4]+ 535.13788 226.1
[M+K]+ 556.06722 215.3
[M+H-H2O]+ 500.10132 214.0
[M+HCOO]- 562.10226 239.1
[M+CH3COO]- 576.11791 242.4
[M+Na-2H]- 538.07873 224.3
[M]+ 517.10351 224.8
[M]- 517.10461 224.8
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.