CID 64689351

Tert-butyl 2-[2-(hydroxymethyl)pyrrolidin-1-yl]propanoate

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

CC(C(=O)OC(C)(C)C)N1CCCC1CO

InChI

InChI=1S/C12H23NO3/c1-9(11(15)16-12(2,3)4)13-7-5-6-10(13)8-14/h9-10,14H,5-8H2,1-4H3

InChIKey

GFJULGYGNXOOKE-UHFFFAOYSA-N

Compound name

tert-butyl 2-[2-(hydroxymethyl)pyrrolidin-1-yl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.1678 Da
Monoisotopic Mass: 1.4
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]+	230.175076	156.6
[M+Na]+	252.157018	161.3
[M-H]-	228.160524	156.8
[M+NH4]+	247.201623	174.5
[M+K]+	268.130958	160.7
[M+H-H2O]+	212.165060	151.0
[M+HCOO]-	274.166001	172.5
[M+CH3COO]-	288.181651	188.2
[M+Na-2H]-	250.142466	156.3
[M]+	229.16725142	156.2
[M]-	229.16834858	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.