CID 201477

Pyrrolidine, 1-(4-(benzyloxy)-2-butynyl)-

Structural Information

Molecular Formula

C₁₅H₁₉NO

SMILES

C1CCN(C1)CC#CCOCC2=CC=CC=C2

InChI

InChI=1S/C15H19NO/c1-2-8-15(9-3-1)14-17-13-7-6-12-16-10-4-5-11-16/h1-3,8-9H,4-5,10-14H2

InChIKey

APIKLEVPMDVPNN-UHFFFAOYSA-N

Compound name

1-(4-phenylmethoxybut-2-ynyl)pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.14667 Da
Monoisotopic Mass: 2.2
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]+	230.153946	154.0
[M+Na]+	252.135888	161.6
[M-H]-	228.139394	155.8
[M+NH4]+	247.180493	169.8
[M+K]+	268.109828	155.3
[M+H-H2O]+	212.143930	139.6
[M+HCOO]-	274.144871	169.2
[M+CH3COO]-	288.160521	194.9
[M+Na-2H]-	250.121336	156.1
[M]+	229.14612142	147.0
[M]-	229.14721858	147.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.