CID 11730154

Methyl (e)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=CC=C1CCC(=O)C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3

InChI

InChI=1S/C28H22ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18H,12,16H2,1H3/b14-9+

InChIKey

INXATVZSQVIIHJ-NTEUORMPSA-N

Compound name

methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 104
Patents: 455.1288 Da
Monoisotopic Mass: 6.5
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]+	456.13608	211.8
[M+Na]+	478.11802	219.0
[M-H]-	454.12152	220.1
[M+NH4]+	473.16262	220.1
[M+K]+	494.09196	210.6
[M+H-H2O]+	438.12606	200.4
[M+HCOO]-	500.12700	225.2
[M+CH3COO]-	514.14265	219.8
[M+Na-2H]-	476.10347	212.1
[M]+	455.12825	216.5
[M]-	455.12935	216.5

Literature stripe

Patent stripe