CID 9626066

4-(2-(phenoxyacetyl)carbohydrazonoyl)phenyl 3-bromobenzoate

Structural Information

Molecular Formula
C22H17BrN2O4
SMILES
C1=CC=C(C=C1)OCC(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C22H17BrN2O4/c23-18-6-4-5-17(13-18)22(27)29-20-11-9-16(10-12-20)14-24-25-21(26)15-28-19-7-2-1-3-8-19/h1-14H,15H2,(H,25,26)/b24-14+
InChIKey
SWXXMBOWFPCOQP-ZVHZXABRSA-N
Compound name
[4-[(E)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.03717 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.04445 196.9
[M+Na]+ 475.02639 203.5
[M-H]- 451.02989 208.9
[M+NH4]+ 470.07099 208.4
[M+K]+ 491.00033 192.3
[M+H-H2O]+ 435.03443 192.0
[M+HCOO]- 497.03537 219.5
[M+CH3COO]- 511.05102 229.4
[M+Na-2H]- 473.01184 201.3
[M]+ 452.03662 217.2
[M]- 452.03772 217.2
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.