CID 51060859

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

Structural Information

Molecular Formula
C22H14BrCl2N3O4
SMILES
C1=CC(=CC(=C1)Br)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C(=O)NC3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C22H14BrCl2N3O4/c23-15-4-1-3-14(11-15)22(31)32-16-9-7-13(8-10-16)12-26-28-21(30)20(29)27-18-6-2-5-17(24)19(18)25/h1-12H,(H,27,29)(H,28,30)/b26-12+
InChIKey
XJIGKPZBXYDLGZ-RPPGKUMJSA-N
Compound name
[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.95447 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.961746 208.6
[M+Na]+ 555.943688 217.8
[M-H]- 531.947194 220.6
[M+NH4]+ 550.988293 218.8
[M+K]+ 571.917628 204.0
[M+H-H2O]+ 515.951730 205.1
[M+HCOO]- 577.952671 222.5
[M+CH3COO]- 591.968321 242.1
[M+Na-2H]- 553.929136 210.4
[M]+ 532.95392142 231.6
[M]- 532.95501858 231.6
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.