CID 9675982

3-(2-(3-nitrobenzoyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C21H14ClN3O5
SMILES
C1=CC(=CC(=C1)OC(=O)C2=CC=C(C=C2)Cl)/C=N/NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H14ClN3O5/c22-17-9-7-15(8-10-17)21(27)30-19-6-1-3-14(11-19)13-23-24-20(26)16-4-2-5-18(12-16)25(28)29/h1-13H,(H,24,26)/b23-13+
InChIKey
GECAVQXNSLXIDG-YDZHTSKRSA-N
Compound name
[3-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.0622 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.06948 197.8
[M+Na]+ 446.05142 202.0
[M-H]- 422.05492 208.1
[M+NH4]+ 441.09602 206.5
[M+K]+ 462.02536 193.4
[M+H-H2O]+ 406.05946 192.2
[M+HCOO]- 468.06040 219.7
[M+CH3COO]- 482.07605 223.0
[M+Na-2H]- 444.03687 202.3
[M]+ 423.06165 199.9
[M]- 423.06275 199.9
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.