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: 2093
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	161.1
[M+Na]+	268.16718	165.3
[M-H]-	244.17068	165.4
[M+NH4]+	263.21178	178.5
[M+K]+	284.14112	162.3
[M+H-H2O]+	228.17522	153.2
[M+HCOO]-	290.17616	179.8
[M+CH3COO]-	304.19181	195.3
[M+Na-2H]-	266.15263	160.3
[M]+	245.17741	159.1
[M]-	245.17851	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe