CID 46195331

Simufilam

Structural Information

Molecular Formula

C₁₅H₂₁N₃O

SMILES

CN1CCC2(CC1)NCC(=O)N2CC3=CC=CC=C3

InChI

InChI=1S/C15H21N3O/c1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13/h2-6,16H,7-12H2,1H3

InChIKey

BSQPTZYKCAULBH-UHFFFAOYSA-N

Compound name

4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 140
Patents: 259.16846 Da
Monoisotopic Mass: 1.1
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]+	260.17574	163.7
[M+Na]+	282.15768	169.3
[M-H]-	258.16118	166.2
[M+NH4]+	277.20228	179.3
[M+K]+	298.13162	164.3
[M+H-H2O]+	242.16572	153.9
[M+HCOO]-	304.16666	177.6
[M+CH3COO]-	318.18231	173.1
[M+Na-2H]-	280.14313	165.1
[M]+	259.16791	156.3
[M]-	259.16901	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe