CID 20801002

Tert-butyl pyrrolidine-3-carboxylate

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

CC(C)(C)OC(=O)[C@@H]1CCNC1

InChI

InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-4-5-10-6-7/h7,10H,4-6H2,1-3H3/t7-/m1/s1

InChIKey

XWAHLXHVEMYNMY-SSDOTTSWSA-N

Compound name

tert-butyl (3R)-pyrrolidine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 346
Patents: 171.12593 Da
Monoisotopic Mass: 0.8
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]+	172.13321	141.1
[M+Na]+	194.11515	146.5
[M-H]-	170.11865	141.4
[M+NH4]+	189.15975	161.2
[M+K]+	210.08909	145.7
[M+H-H2O]+	154.12319	135.7
[M+HCOO]-	216.12413	158.8
[M+CH3COO]-	230.13978	175.1
[M+Na-2H]-	192.10060	144.0
[M]+	171.12538	138.4
[M]-	171.12648	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe