CID 9637004

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

Structural Information

Molecular Formula
C20H13BrClN3O3
SMILES
C1=CC(=CN=C1)C(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H13BrClN3O3/c21-16-5-8-18(28-20(27)13-3-6-17(22)7-4-13)15(10-16)12-24-25-19(26)14-2-1-9-23-11-14/h1-12H,(H,25,26)/b24-12+
InChIKey
BVAFQONGGHVCHS-WYMPLXKRSA-N
Compound name
[4-bromo-2-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.98288 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.99016 193.1
[M+Na]+ 479.97210 202.7
[M-H]- 455.97560 204.6
[M+NH4]+ 475.01670 204.6
[M+K]+ 495.94604 189.3
[M+H-H2O]+ 439.98014 189.0
[M+HCOO]- 501.98108 210.8
[M+CH3COO]- 515.99673 228.7
[M+Na-2H]- 477.95755 197.9
[M]+ 456.98233 214.9
[M]- 456.98343 214.9
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.