CID 51060563

4-(2-(((3,4-dichlorobenzoyl)amino)acetyl)carbohydrazonoyl)phenyl 3-bromobenzoate

Structural Information

Molecular Formula
C23H16BrCl2N3O4
SMILES
C1=CC(=CC(=C1)Br)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)CNC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H16BrCl2N3O4/c24-17-3-1-2-16(10-17)23(32)33-18-7-4-14(5-8-18)12-28-29-21(30)13-27-22(31)15-6-9-19(25)20(26)11-15/h1-12H,13H2,(H,27,31)(H,29,30)/b28-12+
InChIKey
OAROTIOSPBHSRQ-KVSWJAHQSA-N
Compound name
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.9701 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.97738 212.6
[M+Na]+ 569.95932 221.3
[M-H]- 545.96282 224.4
[M+NH4]+ 565.00392 222.2
[M+K]+ 585.93326 207.3
[M+H-H2O]+ 529.96736 208.9
[M+HCOO]- 591.96830 226.2
[M+CH3COO]- 605.98395 245.3
[M+Na-2H]- 567.94477 214.0
[M]+ 546.96955 236.0
[M]- 546.97065 236.0
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.