CID 18784895

4-benzyl-2-pyrrolidinone

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

C1C(CNC1=O)CC2=CC=CC=C2

InChI

InChI=1S/C11H13NO/c13-11-7-10(8-12-11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)

InChIKey

OKESWHAZOJRHIT-UHFFFAOYSA-N

Compound name

4-benzylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 175.09972 Da
Monoisotopic Mass: 1.5
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	138.0
[M+Na]+	198.08894	144.6
[M-H]-	174.09244	141.7
[M+NH4]+	193.13354	157.7
[M+K]+	214.06288	141.0
[M+H-H2O]+	158.09698	131.1
[M+HCOO]-	220.09792	159.0
[M+CH3COO]-	234.11357	175.9
[M+Na-2H]-	196.07439	142.0
[M]+	175.09917	133.7
[M]-	175.10027	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe