CID 79176

Einecs 226-131-5

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

C1CC(=O)N(C1)CC2=CC=CC=C2

InChI

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

InChIKey

LVUQCTGSDJLWCE-UHFFFAOYSA-N

Compound name

1-benzylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 2144
Patents: 175.09972 Da
Monoisotopic Mass: 1.2
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	137.4
[M+Na]+	198.08894	144.4
[M-H]-	174.09244	142.5
[M+NH4]+	193.13354	157.8
[M+K]+	214.06288	141.7
[M+H-H2O]+	158.09698	130.2
[M+HCOO]-	220.09792	159.9
[M+CH3COO]-	234.11357	178.5
[M+Na-2H]-	196.07439	141.8
[M]+	175.09917	135.0
[M]-	175.10027	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe