CID 85707295

1272420-56-0

Structural Information

Molecular Formula

C₁₃H₂₁NO₂

SMILES

CC(C)(C)OC(=O)N1CCCC1CCC#C

InChI

InChI=1S/C13H21NO2/c1-5-6-8-11-9-7-10-14(11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3

InChIKey

RFTRBNXOKCYCAI-UHFFFAOYSA-N

Compound name

tert-butyl 2-but-3-ynylpyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 223.15723 Da
Monoisotopic Mass: 2.6
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]+	224.164506	154.3
[M+Na]+	246.146448	162.1
[M-H]-	222.149954	154.6
[M+NH4]+	241.191053	171.1
[M+K]+	262.120388	159.3
[M+H-H2O]+	206.154490	142.1
[M+HCOO]-	268.155431	167.0
[M+CH3COO]-	282.171081	196.0
[M+Na-2H]-	244.131896	154.6
[M]+	223.15668142	149.2
[M]-	223.15777858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe