CID 17839216

614745-98-1

Structural Information

Molecular Formula

C₁₄H₁₈N₂O

SMILES

C1CNCCC1CN2CC3=CC=CC=C3C2=O

InChI

InChI=1S/C14H18N2O/c17-14-13-4-2-1-3-12(13)10-16(14)9-11-5-7-15-8-6-11/h1-4,11,15H,5-10H2

InChIKey

XMCQKFLXTPENLA-UHFFFAOYSA-N

Compound name

2-(piperidin-4-ylmethyl)-3H-isoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 230.1419 Da
Monoisotopic Mass: 1.3
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]+	231.14918	154.1
[M+Na]+	253.13112	159.6
[M-H]-	229.13462	156.6
[M+NH4]+	248.17572	171.1
[M+K]+	269.10506	154.6
[M+H-H2O]+	213.13916	145.7
[M+HCOO]-	275.14010	169.5
[M+CH3COO]-	289.15575	164.4
[M+Na-2H]-	251.11657	156.3
[M]+	230.14135	147.6
[M]-	230.14245	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe