CID 51060183

4-bromo-2-(2-((3-chloro-2-methylanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C23H16BrCl2N3O4
SMILES
CC1=C(C=CC=C1Cl)NC(=O)C(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C23H16BrCl2N3O4/c1-13-17(25)7-4-8-19(13)28-21(30)22(31)29-27-12-14-11-15(24)9-10-20(14)33-23(32)16-5-2-3-6-18(16)26/h2-12H,1H3,(H,28,30)(H,29,31)/b27-12+
InChIKey
YHYACRRXELTTIS-KKMKTNMSSA-N
Compound name
[4-bromo-2-[(E)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
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]+ 547.977376 213.3
[M+Na]+ 569.959318 222.8
[M-H]- 545.962824 225.4
[M+NH4]+ 565.003923 223.2
[M+K]+ 585.933258 208.9
[M+H-H2O]+ 529.967360 209.7
[M+HCOO]- 591.968301 226.8
[M+CH3COO]- 605.983951 246.0
[M+Na-2H]- 567.944766 213.9
[M]+ 546.96955142 236.9
[M]- 546.97064858 236.9
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.