CID 3008479

1-(5-isopropyl-8-nitro-6-quinolyl)ethanone

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₃

SMILES

CC(C)C1=C2C=CC=NC2=C(C=C1C(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C14H14N2O3/c1-8(2)13-10-5-4-6-15-14(10)12(16(18)19)7-11(13)9(3)17/h4-8H,1-3H3

InChIKey

NCLALNIRIIYRMG-UHFFFAOYSA-N

Compound name

1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 258.10043 Da
Monoisotopic Mass: 2.8
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]+	259.107706	155.7
[M+Na]+	281.089648	163.2
[M-H]-	257.093154	159.3
[M+NH4]+	276.134253	171.7
[M+K]+	297.063588	156.6
[M+H-H2O]+	241.097690	153.2
[M+HCOO]-	303.098631	176.7
[M+CH3COO]-	317.114281	193.9
[M+Na-2H]-	279.075096	161.5
[M]+	258.09988142	156.1
[M]-	258.10097858	156.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.