CID 197918

Phenitron

Structural Information

Molecular Formula

C₁₅H₂₀N₂O₃

SMILES

C1CCCN(CC1)CCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C15H20N2O3/c18-15(8-11-16-9-3-1-2-4-10-16)13-6-5-7-14(12-13)17(19)20/h5-7,12H,1-4,8-11H2

InChIKey

QNMJTXJJZVGMLU-UHFFFAOYSA-N

Compound name

3-(azepan-1-yl)-1-(3-nitrophenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 276.1474 Da
Monoisotopic Mass: 2.6
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]+	277.15468	164.0
[M+Na]+	299.13662	165.1
[M-H]-	275.14012	169.1
[M+NH4]+	294.18122	176.2
[M+K]+	315.11056	163.5
[M+H-H2O]+	259.14466	160.2
[M+HCOO]-	321.14560	182.3
[M+CH3COO]-	335.16125	194.2
[M+Na-2H]-	297.12207	167.3
[M]+	276.14685	156.1
[M]-	276.14795	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe