CID 69890

1-benzyl-3-pyrrolidinone

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

C1CN(CC1=O)CC2=CC=CC=C2

InChI

InChI=1S/C11H13NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2

InChIKey

DHGMDHQNUNRMIN-UHFFFAOYSA-N

Compound name

1-benzylpyrrolidin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1200
Patents: 175.09972 Da
Monoisotopic Mass: 1.3
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]+	176.10700	139.1
[M+Na]+	198.08894	151.6
[M+NH4]+	193.13354	148.2
[M+K]+	214.06288	146.0
[M-H]-	174.09244	142.5
[M+Na-2H]-	196.07439	146.6
[M]+	175.09917	141.7
[M]-	175.10027	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe