CID 54012212

287193-00-4

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

CC(C)(C)OC(=O)N1CCC(C1)C#C

InChI

InChI=1S/C11H17NO2/c1-5-9-6-7-12(8-9)10(13)14-11(2,3)4/h1,9H,6-8H2,2-4H3

InChIKey

KTDGOUSDBBFBRO-UHFFFAOYSA-N

Compound name

tert-butyl 3-ethynylpyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 217
Patents: 195.12593 Da
Monoisotopic Mass: 1.6
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]+	196.133206	146.3
[M+Na]+	218.115148	154.9
[M-H]-	194.118654	146.9
[M+NH4]+	213.159753	164.2
[M+K]+	234.089088	152.5
[M+H-H2O]+	178.123190	134.5
[M+HCOO]-	240.124131	159.6
[M+CH3COO]-	254.139781	190.6
[M+Na-2H]-	216.100596	147.5
[M]+	195.12538142	140.5
[M]-	195.12647858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe