CID 12869920

3-methyl-1-pyrrolidinobutane

Structural Information

Molecular Formula

C₉H₁₉N

SMILES

CC(C)CCN1CCCC1

InChI

InChI=1S/C9H19N/c1-9(2)5-8-10-6-3-4-7-10/h9H,3-8H2,1-2H3

InChIKey

VPXUTZPMWJIVMW-UHFFFAOYSA-N

Compound name

1-(3-methylbutyl)pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 532
Patents: 141.15175 Da
Monoisotopic Mass: 2.4
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]+	142.159026	135.5
[M+Na]+	164.140968	140.5
[M-H]-	140.144474	136.8
[M+NH4]+	159.185573	157.4
[M+K]+	180.114908	139.8
[M+H-H2O]+	124.149010	129.2
[M+HCOO]-	186.149951	155.5
[M+CH3COO]-	200.165601	175.9
[M+Na-2H]-	162.126416	138.0
[M]+	141.15120142	133.0
[M]-	141.15229858	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe