CID 9639709

4-br-2-(2-((3-methoxyanilino)(oxo)ac)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C23H17BrClN3O5
SMILES
COC1=CC=CC(=C1)NC(=O)C(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C23H17BrClN3O5/c1-32-17-6-4-5-16(12-17)27-21(29)22(30)28-26-13-14-11-15(24)9-10-20(14)33-23(31)18-7-2-3-8-19(18)25/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKey
YIHMJWVTEOQMHO-LGJNPRDNSA-N
Compound name
[4-bromo-2-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.004 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.01128 210.8
[M+Na]+ 551.99322 218.4
[M-H]- 527.99672 223.2
[M+NH4]+ 547.03782 220.2
[M+K]+ 567.96716 206.3
[M+H-H2O]+ 512.00126 205.9
[M+HCOO]- 574.00220 229.0
[M+CH3COO]- 588.01785 243.7
[M+Na-2H]- 549.97867 212.7
[M]+ 529.00345 233.8
[M]- 529.00455 233.8
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.