CID 9645517

3-(2-((3,4-dichloroanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C22H14Cl3N3O4
SMILES
C1=CC(=CC(=C1)OC(=O)C2=CC=C(C=C2)Cl)/C=N/NC(=O)C(=O)NC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C22H14Cl3N3O4/c23-15-6-4-14(5-7-15)22(31)32-17-3-1-2-13(10-17)12-26-28-21(30)20(29)27-16-8-9-18(24)19(25)11-16/h1-12H,(H,27,29)(H,28,30)/b26-12+
InChIKey
MAJLWRMQCDLEFX-RPPGKUMJSA-N
Compound name
[3-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.00497 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.01225 209.4
[M+Na]+ 511.99419 216.5
[M-H]- 487.99769 218.6
[M+NH4]+ 507.03879 217.9
[M+K]+ 527.96813 210.5
[M+H-H2O]+ 472.00223 201.5
[M+HCOO]- 534.00317 220.7
[M+CH3COO]- 548.01882 239.9
[M+Na-2H]- 509.97964 209.3
[M]+ 489.00442 215.8
[M]- 489.00552 215.8
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.