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

2
Annotation Hits: 2
References: 1335
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]+	176.106996	137.4
[M+Na]+	198.088938	144.4
[M-H]-	174.092444	142.5
[M+NH4]+	193.133543	157.8
[M+K]+	214.062878	141.7
[M+H-H2O]+	158.096980	130.2
[M+HCOO]-	220.097921	159.9
[M+CH3COO]-	234.113571	178.5
[M+Na-2H]-	196.074386	141.8
[M]+	175.09917142	135.0
[M]-	175.10026858	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe