CID 9630246

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

Structural Information

Molecular Formula
C22H18BrN3O4
SMILES
CCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CN=CC=C3
InChI
InChI=1S/C22H18BrN3O4/c1-2-29-19-8-5-15(6-9-19)22(28)30-20-10-7-18(23)12-17(20)14-25-26-21(27)16-4-3-11-24-13-16/h3-14H,2H2,1H3,(H,26,27)/b25-14+
InChIKey
YXKUSUZPHLHJPT-AFUMVMLFSA-N
Compound name
[4-bromo-2-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.04807 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.05535 199.0
[M+Na]+ 490.03729 206.3
[M-H]- 466.04079 210.1
[M+NH4]+ 485.08189 208.9
[M+K]+ 506.01123 194.9
[M+H-H2O]+ 450.04533 193.5
[M+HCOO]- 512.04627 220.4
[M+CH3COO]- 526.06192 233.0
[M+Na-2H]- 488.02274 203.1
[M]+ 467.04752 220.1
[M]- 467.04862 220.1
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.