CID 736226

4'-(1-pyrrolidinyl)acetophenone

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CC(=O)C1=CC=C(C=C1)N2CCCC2

InChI

InChI=1S/C12H15NO/c1-10(14)11-4-6-12(7-5-11)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3

InChIKey

WNRFELFKDNNURJ-UHFFFAOYSA-N

Compound name

1-(4-pyrrolidin-1-ylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 189.11537 Da
Monoisotopic Mass: 2.8
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]+	190.12265	142.4
[M+Na]+	212.10459	148.7
[M-H]-	188.10809	147.4
[M+NH4]+	207.14919	162.1
[M+K]+	228.07853	146.2
[M+H-H2O]+	172.11263	135.1
[M+HCOO]-	234.11357	163.5
[M+CH3COO]-	248.12922	182.4
[M+Na-2H]-	210.09004	145.0
[M]+	189.11482	139.6
[M]-	189.11592	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe