CID 45055205

4-(2-(2-(4-br-phenoxy)propanoyl)carbohydrazonoyl)2-ethoxyphenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C25H22BrClN2O5
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=O)C(C)OC2=CC=C(C=C2)Br)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C25H22BrClN2O5/c1-3-32-23-14-17(4-13-22(23)34-25(31)18-5-9-20(27)10-6-18)15-28-29-24(30)16(2)33-21-11-7-19(26)8-12-21/h4-16H,3H2,1-2H3,(H,29,30)/b28-15+
InChIKey
XLYBVSPVYYPKPD-RWPZCVJISA-N
Compound name
[4-[(E)-[2-(4-bromophenoxy)propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.04004 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.04732 217.3
[M+Na]+ 567.02926 224.7
[M-H]- 543.03276 229.4
[M+NH4]+ 562.07386 226.5
[M+K]+ 583.00320 212.8
[M+H-H2O]+ 527.03730 212.6
[M+HCOO]- 589.03824 233.8
[M+CH3COO]- 603.05389 245.8
[M+Na-2H]- 565.01471 217.7
[M]+ 544.03949 242.4
[M]- 544.04059 242.4
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.