CID 9653115

4-(2-((4-butoxyphenoxy)acetyl)carbohydrazonoyl)-2-methoxyphenyl 3-bromobenzoate

Structural Information

Molecular Formula
C27H27BrN2O6
SMILES
CCCCOC1=CC=C(C=C1)OCC(=O)N/N=C/C2=CC(=C(C=C2)OC(=O)C3=CC(=CC=C3)Br)OC
InChI
InChI=1S/C27H27BrN2O6/c1-3-4-14-34-22-9-11-23(12-10-22)35-18-26(31)30-29-17-19-8-13-24(25(15-19)33-2)36-27(32)20-6-5-7-21(28)16-20/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,30,31)/b29-17+
InChIKey
IRDVRXCCKIFICS-STBIYBPSSA-N
Compound name
[4-[(E)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.1052 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.11248 223.0
[M+Na]+ 577.09442 228.2
[M-H]- 553.09792 234.5
[M+NH4]+ 572.13902 230.5
[M+K]+ 593.06836 217.8
[M+H-H2O]+ 537.10246 216.4
[M+HCOO]- 599.10340 243.9
[M+CH3COO]- 613.11905 249.2
[M+Na-2H]- 575.07987 223.7
[M]+ 554.10465 247.8
[M]- 554.10575 247.8
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.