CID 70034

833-86-3

Structural Information

Molecular Formula

C₁₃H₁₇NO

SMILES

C1CCN(C1)CCC(=O)C2=CC=CC=C2

InChI

InChI=1S/C13H17NO/c15-13(12-6-2-1-3-7-12)8-11-14-9-4-5-10-14/h1-3,6-7H,4-5,8-11H2

InChIKey

WRSWNYCNECGVNL-UHFFFAOYSA-N

Compound name

1-phenyl-3-pyrrolidin-1-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 34
Patents: 203.13101 Da
Monoisotopic Mass: 2.1
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]+	204.13829	147.5
[M+Na]+	226.12023	152.3
[M-H]-	202.12373	151.9
[M+NH4]+	221.16483	166.3
[M+K]+	242.09417	149.6
[M+H-H2O]+	186.12827	139.7
[M+HCOO]-	248.12921	168.2
[M+CH3COO]-	262.14486	184.3
[M+Na-2H]-	224.10568	150.2
[M]+	203.13046	144.7
[M]-	203.13156	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe