CID 3063306

2-benzimidazolinone, 1-(1-(3-phenylthiopropyl)-1,2,3,6-tetrahydro-4-pyridyl)-

Structural Information

Molecular Formula

C₂₁H₂₃N₃OS

SMILES

C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCSC4=CC=CC=C4

InChI

InChI=1S/C21H23N3OS/c25-21-22-19-9-4-5-10-20(19)24(21)17-11-14-23(15-12-17)13-6-16-26-18-7-2-1-3-8-18/h1-5,7-11H,6,12-16H2,(H,22,25)

InChIKey

SPOUJVRGQYCWKG-UHFFFAOYSA-N

Compound name

3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 365.1562 Da
Monoisotopic Mass: 4.3
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]+	366.163476	185.9
[M+Na]+	388.145418	194.4
[M-H]-	364.148924	191.2
[M+NH4]+	383.190023	196.9
[M+K]+	404.119358	185.8
[M+H-H2O]+	348.153460	176.0
[M+HCOO]-	410.154401	198.6
[M+CH3COO]-	424.170051	194.9
[M+Na-2H]-	386.130866	186.5
[M]+	365.15565142	186.9
[M]-	365.15674858	186.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.