CID 9665920

4-bromo-2-(2-(diphenoxyacetyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C28H20BrClN2O5
SMILES
C1=CC=C(C=C1)OC(C(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3Cl)OC4=CC=CC=C4
InChI
InChI=1S/C28H20BrClN2O5/c29-20-15-16-25(37-27(34)23-13-7-8-14-24(23)30)19(17-20)18-31-32-26(33)28(35-21-9-3-1-4-10-21)36-22-11-5-2-6-12-22/h1-18,28H,(H,32,33)/b31-18+
InChIKey
JCIBFMGNDHTFNG-FDAWAROLSA-N
Compound name
[4-bromo-2-[(E)-[(2,2-diphenoxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.0244 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.03168 225.5
[M+Na]+ 601.01362 231.3
[M-H]- 577.01712 239.7
[M+NH4]+ 596.05822 232.3
[M+K]+ 616.98756 219.8
[M+H-H2O]+ 561.02166 219.8
[M+HCOO]- 623.02260 241.9
[M+CH3COO]- 637.03825 248.9
[M+Na-2H]- 598.99907 227.3
[M]+ 578.02385 248.4
[M]- 578.02495 248.4
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.