CID 45055202

3-(2-((4-bromophenoxy)acetyl)carbohydrazonoyl)phenyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C22H15BrCl2N2O4
SMILES
C1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2)Cl)Cl)/C=N/NC(=O)COC3=CC=C(C=C3)Br
InChI
InChI=1S/C22H15BrCl2N2O4/c23-15-4-7-17(8-5-15)30-13-21(28)27-26-12-14-2-1-3-18(10-14)31-22(29)19-9-6-16(24)11-20(19)25/h1-12H,13H2,(H,27,28)/b26-12+
InChIKey
MGLUYRWXYATCJY-RPPGKUMJSA-N
Compound name
[3-[(E)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.9592 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.96648 206.0
[M+Na]+ 542.94842 216.2
[M-H]- 518.95192 218.1
[M+NH4]+ 537.99302 217.2
[M+K]+ 558.92236 202.4
[M+H-H2O]+ 502.95646 202.9
[M+HCOO]- 564.95740 219.7
[M+CH3COO]- 578.97305 238.2
[M+Na-2H]- 540.93387 208.4
[M]+ 519.95865 231.0
[M]- 519.95975 231.0
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.