CID 51061072

4-bromo-2-(2-((2,3-dichloroanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 4-methylbenzoate

Structural Information

Molecular Formula
C23H16BrCl2N3O4
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C23H16BrCl2N3O4/c1-13-5-7-14(8-6-13)23(32)33-19-10-9-16(24)11-15(19)12-27-29-22(31)21(30)28-18-4-2-3-17(25)20(18)26/h2-12H,1H3,(H,28,30)(H,29,31)/b27-12+
InChIKey
NOUNFVUHIWCEAK-KKMKTNMSSA-N
Compound name
[4-bromo-2-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.9701 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.97738 212.1
[M+Na]+ 569.95932 216.7
[M+NH4]+ 565.00392 214.4
[M+K]+ 585.93326 214.5
[M-H]- 545.96282 216.2
[M+Na-2H]- 567.94477 216.6
[M]+ 546.96955 213.2
[M]- 546.97065 213.2
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.