CID 9636455

4-br-2-(2-((4-fluoroanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C22H14BrClFN3O4
SMILES
C1=CC(=CC=C1C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C22H14BrClFN3O4/c23-15-3-10-19(32-22(31)13-1-4-16(24)5-2-13)14(11-15)12-26-28-21(30)20(29)27-18-8-6-17(25)7-9-18/h1-12H,(H,27,29)(H,28,30)/b26-12+
InChIKey
OCILTHGCCOUBKB-RPPGKUMJSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.984 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.99128 208.6
[M+Na]+ 539.97322 217.0
[M-H]- 515.97672 219.9
[M+NH4]+ 535.01782 218.6
[M+K]+ 555.94716 203.7
[M+H-H2O]+ 499.98126 203.2
[M+HCOO]- 561.98220 226.0
[M+CH3COO]- 575.99785 241.3
[M+Na-2H]- 537.95867 210.1
[M]+ 516.98345 229.1
[M]- 516.98455 229.1
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.