CID 5739621

Nsc158206

Structural Information

Molecular Formula

C₂₀H₁₉NO₃

SMILES

COC1=CC(=CC(=C1OC)OC)/C=C/C2=NC3=CC=CC=C3C=C2

InChI

InChI=1S/C20H19NO3/c1-22-18-12-14(13-19(23-2)20(18)24-3)8-10-16-11-9-15-6-4-5-7-17(15)21-16/h4-13H,1-3H3/b10-8+

InChIKey

UGISBUIBIFLVGO-CSKARUKUSA-N

Compound name

2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 321.1365 Da
Monoisotopic Mass: 4.4
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]+	322.14378	176.7
[M+Na]+	344.12572	185.7
[M-H]-	320.12922	183.1
[M+NH4]+	339.17032	190.8
[M+K]+	360.09966	180.8
[M+H-H2O]+	304.13376	167.0
[M+HCOO]-	366.13470	198.0
[M+CH3COO]-	380.15035	209.6
[M+Na-2H]-	342.11117	181.6
[M]+	321.13595	181.8
[M]-	321.13705	181.8

Literature stripe

literature stripe

Patent stripe

patents stripe