CID 65860

Inaperisone

Structural Information

Molecular Formula

C₁₆H₂₃NO

SMILES

CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCC2

InChI

InChI=1S/C16H23NO/c1-3-14-6-8-15(9-7-14)16(18)13(2)12-17-10-4-5-11-17/h6-9,13H,3-5,10-12H2,1-2H3

InChIKey

VNFAARJCGSAROU-UHFFFAOYSA-N

Compound name

1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 1834
Patents: 245.17796 Da
Monoisotopic Mass: 3.4
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]+	246.18524	161.2
[M+Na]+	268.16718	171.8
[M+NH4]+	263.21178	169.2
[M+K]+	284.14112	166.8
[M-H]-	244.17068	163.9
[M+Na-2H]-	266.15263	166.7
[M]+	245.17741	163.3
[M]-	245.17851	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe