CID 10560451

Caprylyl pyrrolidone

Structural Information

Molecular Formula

C₁₂H₂₁NO₂

SMILES

CCCCCCCC(=O)N1CCCC1=O

InChI

InChI=1S/C12H21NO2/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(13)15/h2-10H2,1H3

InChIKey

CRWPSVYQTNMIPY-UHFFFAOYSA-N

Compound name

1-octanoylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 437
Patents: 211.15723 Da
Monoisotopic Mass: 3.2
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]+	212.164506	152.2
[M+Na]+	234.146448	157.5
[M-H]-	210.149954	153.4
[M+NH4]+	229.191053	171.4
[M+K]+	250.120388	155.7
[M+H-H2O]+	194.154490	145.6
[M+HCOO]-	256.155431	172.1
[M+CH3COO]-	270.171081	187.4
[M+Na-2H]-	232.131896	152.5
[M]+	211.15668142	152.7
[M]-	211.15777858	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe