CID 9621459

4-bromo-2-(2-(2,4-dihydroxybenzoyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C21H14BrClN2O5
SMILES
C1=CC(=CC=C1C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=C(C=C(C=C3)O)O)Cl
InChI
InChI=1S/C21H14BrClN2O5/c22-14-3-8-19(30-21(29)12-1-4-15(23)5-2-12)13(9-14)11-24-25-20(28)17-7-6-16(26)10-18(17)27/h1-11,26-27H,(H,25,28)/b24-11+
InChIKey
OMBPLAAUEVONCG-BHGWPJFGSA-N
Compound name
[4-bromo-2-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.97745 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.98473 199.8
[M+Na]+ 510.96667 209.2
[M-H]- 486.97017 210.5
[M+NH4]+ 506.01127 210.3
[M+K]+ 526.94061 196.0
[M+H-H2O]+ 470.97471 196.4
[M+HCOO]- 532.97565 215.8
[M+CH3COO]- 546.99130 231.6
[M+Na-2H]- 508.95212 201.8
[M]+ 487.97690 221.4
[M]- 487.97800 221.4
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.