CID 9639710

3-(2-((4-bromoanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C22H15BrClN3O4
SMILES
C1=CC(=CC(=C1)OC(=O)C2=CC=C(C=C2)Cl)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C22H15BrClN3O4/c23-16-6-10-18(11-7-16)26-20(28)21(29)27-25-13-14-2-1-3-19(12-14)31-22(30)15-4-8-17(24)9-5-15/h1-13H,(H,26,28)(H,27,29)/b25-13+
InChIKey
DYUCPWMGQQFFKQ-DHRITJCHSA-N
Compound name
[3-[(E)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.99344 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.00072 204.6
[M+Na]+ 521.98266 212.2
[M-H]- 497.98616 216.8
[M+NH4]+ 517.02726 215.1
[M+K]+ 537.95660 199.3
[M+H-H2O]+ 481.99070 200.1
[M+HCOO]- 543.99164 223.1
[M+CH3COO]- 558.00729 237.7
[M+Na-2H]- 519.96811 207.4
[M]+ 498.99289 225.7
[M]- 498.99399 225.7
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.