CID 208029

31468-86-7

Structural Information

Molecular Formula

C₁₇H₁₉NOS

SMILES

C1CCN(C1)CC(C2=CC=CC=C2)C(=O)C3=CC=CS3

InChI

InChI=1S/C17H19NOS/c19-17(16-9-6-12-20-16)15(13-18-10-4-5-11-18)14-7-2-1-3-8-14/h1-3,6-9,12,15H,4-5,10-11,13H2

InChIKey

OYTGEBGGSBIUEC-UHFFFAOYSA-N

Compound name

2-phenyl-3-pyrrolidin-1-yl-1-thiophen-2-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 285.11874 Da
Monoisotopic Mass: 3.8
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]+	286.126016	169.5
[M+Na]+	308.107958	174.6
[M-H]-	284.111464	177.8
[M+NH4]+	303.152563	187.4
[M+K]+	324.081898	170.9
[M+H-H2O]+	268.116000	162.0
[M+HCOO]-	330.116941	185.5
[M+CH3COO]-	344.132591	180.4
[M+Na-2H]-	306.093406	165.8
[M]+	285.11819142	168.8
[M]-	285.11928858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe