CID 4661842

355429-16-2

Structural Information

Molecular Formula

C₂₆H₁₉Br₂NO₃

SMILES

CCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=C(C=C4)Br

InChI

InChI=1S/C26H19Br2NO3/c1-2-16-3-5-18(6-4-16)25(30)15-32-26(31)22-14-24(17-7-9-19(27)10-8-17)29-23-12-11-20(28)13-21(22)23/h3-14H,2,15H2,1H3

InChIKey

HFLHOEMRXDCEJF-UHFFFAOYSA-N

Compound name

[2-(4-ethylphenyl)-2-oxoethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 550.97314 Da
Monoisotopic Mass: 7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	551.980416	202.8
[M+Na]+	573.962358	210.2
[M-H]-	549.965864	212.9
[M+NH4]+	569.006963	212.5
[M+K]+	589.936298	195.8
[M+H-H2O]+	533.970400	208.0
[M+HCOO]-	595.971341	214.1
[M+CH3COO]-	609.986991	212.2
[M+Na-2H]-	571.947806	204.4
[M]+	550.97259142	238.2
[M]-	550.97368858	238.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.