CID 9623612

4-bromo-2-(2-(3-pyridinylcarbonyl)carbohydrazonoyl)phenyl benzoate

Structural Information

Molecular Formula
C20H14BrN3O3
SMILES
C1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CN=CC=C3
InChI
InChI=1S/C20H14BrN3O3/c21-17-8-9-18(27-20(26)14-5-2-1-3-6-14)16(11-17)13-23-24-19(25)15-7-4-10-22-12-15/h1-13H,(H,24,25)/b23-13+
InChIKey
AJYPYUCUGUYMGW-YDZHTSKRSA-N
Compound name
[4-bromo-2-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.02185 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.02913 187.8
[M+Na]+ 446.01107 195.5
[M-H]- 422.01457 199.0
[M+NH4]+ 441.05567 199.3
[M+K]+ 461.98501 183.7
[M+H-H2O]+ 406.01911 183.0
[M+HCOO]- 468.02005 209.8
[M+CH3COO]- 482.03570 224.4
[M+Na-2H]- 443.99652 193.6
[M]+ 423.02130 206.8
[M]- 423.02240 206.8
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.