CID 6479254

Chembl170097

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

CC1=CC2=C(C=C1)N=C(C=C2)/C=C/C(=O)OC

InChI

InChI=1S/C14H13NO2/c1-10-3-7-13-11(9-10)4-5-12(15-13)6-8-14(16)17-2/h3-9H,1-2H3/b8-6+

InChIKey

KMSVPVIAIXSFBC-SOFGYWHQSA-N

Compound name

methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 227.09464 Da
Monoisotopic Mass: 2.9
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]+	228.101916	149.8
[M+Na]+	250.083858	158.8
[M-H]-	226.087364	153.2
[M+NH4]+	245.128463	168.0
[M+K]+	266.057798	155.1
[M+H-H2O]+	210.091900	142.7
[M+HCOO]-	272.092841	171.2
[M+CH3COO]-	286.108491	190.6
[M+Na-2H]-	248.069306	156.1
[M]+	227.09409142	152.3
[M]-	227.09518858	152.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.