CID 3081087

115607-61-9

Structural Information

Molecular Formula

C₂₁H₂₂N₂O₂

SMILES

CCCC(=O)C1=CN=C2C(=C1NC3=CC=CC=C3C)C=CC=C2OC

InChI

InChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-21-15(10-7-12-19(21)25-3)20(16)23-17-11-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3,(H,22,23)

InChIKey

MAVJDLHBPIXVJL-UHFFFAOYSA-N

Compound name

1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 417
Patents: 334.16812 Da
Monoisotopic Mass: 5.1
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]+	335.175396	181.6
[M+Na]+	357.157338	189.0
[M-H]-	333.160844	187.8
[M+NH4]+	352.201943	194.7
[M+K]+	373.131278	183.7
[M+H-H2O]+	317.165380	171.8
[M+HCOO]-	379.166321	202.4
[M+CH3COO]-	393.181971	217.0
[M+Na-2H]-	355.142786	185.4
[M]+	334.16757142	184.5
[M]-	334.16866858	184.5

Literature stripe

literature stripe

Patent stripe

patents stripe