CID 21344

3-isonipecotylindole

Structural Information

Molecular Formula

C₁₄H₁₆N₂O

SMILES

C1CNCCC1C(=O)C2=CNC3=CC=CC=C32

InChI

InChI=1S/C14H16N2O/c17-14(10-5-7-15-8-6-10)12-9-16-13-4-2-1-3-11(12)13/h1-4,9-10,15-16H,5-8H2

InChIKey

CKXVQPZQTVVCCB-UHFFFAOYSA-N

Compound name

1H-indol-3-yl(piperidin-4-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 228.12627 Da
Monoisotopic Mass: 2.1
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]+	229.13355	151.5
[M+Na]+	251.11549	157.4
[M-H]-	227.11899	153.1
[M+NH4]+	246.16009	167.7
[M+K]+	267.08943	151.6
[M+H-H2O]+	211.12353	143.4
[M+HCOO]-	273.12447	167.3
[M+CH3COO]-	287.14012	161.8
[M+Na-2H]-	249.10094	155.0
[M]+	228.12572	145.1
[M]-	228.12682	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe