CID 1739383

355421-81-7

Structural Information

Molecular Formula

C₂₇H₂₂BrNO₃

SMILES

CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)OCC(=O)C4=CC(=C(C=C4)C)C

InChI

InChI=1S/C27H22BrNO3/c1-16-4-7-19(8-5-16)25-14-23(22-13-21(28)10-11-24(22)29-25)27(31)32-15-26(30)20-9-6-17(2)18(3)12-20/h4-14H,15H2,1-3H3

InChIKey

SNPBKIOTPGYCET-UHFFFAOYSA-N

Compound name

[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 487.0783 Da
Monoisotopic Mass: 6.9
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]+	488.085576	212.6
[M+Na]+	510.067518	222.4
[M-H]-	486.071024	223.8
[M+NH4]+	505.112123	223.2
[M+K]+	526.041458	210.0
[M+H-H2O]+	470.075560	208.2
[M+HCOO]-	532.076501	228.0
[M+CH3COO]-	546.092151	236.2
[M+Na-2H]-	508.052966	213.0
[M]+	487.07775142	234.0
[M]-	487.07884858	234.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.