CID 9680431

4-bromo-2-(2-((4-butoxyphenoxy)acetyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C26H24BrClN2O5
SMILES
CCCCOC1=CC=C(C=C1)OCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C26H24BrClN2O5/c1-2-3-14-33-20-9-11-21(12-10-20)34-17-25(31)30-29-16-18-15-19(27)8-13-24(18)35-26(32)22-6-4-5-7-23(22)28/h4-13,15-16H,2-3,14,17H2,1H3,(H,30,31)/b29-16+
InChIKey
INRAIPSZVJFZCC-MUFRIFMGSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.0557 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.06298 221.8
[M+Na]+ 581.04492 229.1
[M-H]- 557.04842 233.7
[M+NH4]+ 576.08952 230.6
[M+K]+ 597.01886 216.4
[M+H-H2O]+ 541.05296 216.7
[M+HCOO]- 603.05390 238.9
[M+CH3COO]- 617.06955 247.6
[M+Na-2H]- 579.03037 222.7
[M]+ 558.05515 247.7
[M]- 558.05625 247.7
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.