CID 12025

Pyrrolidin-2-one

Structural Information

Molecular Formula

SMILES

C1CC(=O)NC1

InChI

InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)

InChIKey

HNJBEVLQSNELDL-UHFFFAOYSA-N

Compound name

pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 692
References: 167486
Patents: 85.052765 Da
Monoisotopic Mass: -0.8
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]+	86.060041	114.6
[M+Na]+	108.04198	121.8
[M-H]-	84.045489	115.2
[M+NH4]+	103.08659	137.9
[M+K]+	124.01592	120.9
[M+H-H2O]+	68.050025	109.3
[M+HCOO]-	130.05097	136.2
[M+CH3COO]-	144.06662	158.1
[M+Na-2H]-	106.02743	120.6
[M]+	85.052216	109.8
[M]-	85.053314	109.8

Literature stripe

literature stripe

Patent stripe

patents stripe