CID 9688870

765910-93-8

Structural Information

Molecular Formula
C23H16BrCl2N3O4
SMILES
CC1=C(C=C(C=C1)NC(=O)C(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H16BrCl2N3O4/c1-13-2-8-18(11-19(13)26)28-21(30)22(31)29-27-12-15-10-16(24)5-9-20(15)33-23(32)14-3-6-17(25)7-4-14/h2-12H,1H3,(H,28,30)(H,29,31)/b27-12+
InChIKey
BQKPZUNUDBYIRJ-KKMKTNMSSA-N
Compound name
[4-bromo-2-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-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]+ 547.97738 213.3
[M+Na]+ 569.95932 222.8
[M-H]- 545.96282 225.4
[M+NH4]+ 565.00392 223.2
[M+K]+ 585.93326 208.9
[M+H-H2O]+ 529.96736 209.7
[M+HCOO]- 591.96830 226.8
[M+CH3COO]- 605.98395 246.0
[M+Na-2H]- 567.94477 213.9
[M]+ 546.96955 236.9
[M]- 546.97065 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.