CID 9627700

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

Structural Information

Molecular Formula
C22H16ClN3O6
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C22H16ClN3O6/c1-31-20-12-14(6-11-19(20)32-22(28)17-4-2-3-5-18(17)23)13-24-25-21(27)15-7-9-16(10-8-15)26(29)30/h2-13H,1H3,(H,25,27)/b24-13+
InChIKey
XREKDVLMEMEGMV-ZMOGYAJESA-N
Compound name
[2-methoxy-4-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 2-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 205.1
[M+Na]+ 476.06197 209.3
[M-H]- 452.06547 215.5
[M+NH4]+ 471.10657 212.6
[M+K]+ 492.03591 201.5
[M+H-H2O]+ 436.07001 199.1
[M+HCOO]- 498.07095 226.7
[M+CH3COO]- 512.08660 229.3
[M+Na-2H]- 474.04742 208.6
[M]+ 453.07220 209.1
[M]- 453.07330 209.1
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.