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: 28
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	166.5
[M+Na]+	299.13662	176.1
[M+NH4]+	294.18122	172.8
[M+K]+	315.11056	173.5
[M-H]-	275.14012	170.0
[M+Na-2H]-	297.12207	171.8
[M]+	276.14685	168.6
[M]-	276.14795	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe