CID 10420013

3-benzyl-3-methylpyrrolidin-2-one

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CC1(CCNC1=O)CC2=CC=CC=C2

InChI

InChI=1S/C12H15NO/c1-12(7-8-13-11(12)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)

InChIKey

TUHSXELEIUCENQ-UHFFFAOYSA-N

Compound name

3-benzyl-3-methylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 189.11537 Da
Monoisotopic Mass: 2.0
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	143.8
[M+Na]+	212.10459	155.7
[M+NH4]+	207.14919	153.8
[M+K]+	228.07853	148.5
[M-H]-	188.10809	146.6
[M+Na-2H]-	210.09004	152.0
[M]+	189.11482	146.3
[M]-	189.11592	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe