CID 23199082

Alpha-pbp

Structural Information

Molecular Formula

C₁₄H₁₉NO

SMILES

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

InChI

InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3

InChIKey

GSESDIFGJCCBHN-UHFFFAOYSA-N

Compound name

1-phenyl-2-pyrrolidin-1-ylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 26
Patents: 217.14667 Da
Monoisotopic Mass: 3.1
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]+	218.15395	152.4
[M+Na]+	240.13589	156.5
[M-H]-	216.13939	156.7
[M+NH4]+	235.18049	170.6
[M+K]+	256.10983	154.1
[M+H-H2O]+	200.14393	144.6
[M+HCOO]-	262.14487	171.8
[M+CH3COO]-	276.16052	188.2
[M+Na-2H]-	238.12134	153.4
[M]+	217.14612	149.3
[M]-	217.14722	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe