CID 3033871

1-octylpyrrolidin-2-one

Structural Information

Molecular Formula

C₁₂H₂₃NO

SMILES

CCCCCCCCN1CCCC1=O

InChI

InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3

InChIKey

WPPOGHDFAVQKLN-UHFFFAOYSA-N

Compound name

1-octylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 7
References: 16603
Patents: 197.17796 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]+	198.18524	150.1
[M+Na]+	220.16718	159.3
[M+NH4]+	215.21178	157.7
[M+K]+	236.14112	153.9
[M-H]-	196.17068	150.4
[M+Na-2H]-	218.15263	152.9
[M]+	197.17741	151.2
[M]-	197.17851	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe