CID 13863568

111492-61-6

Structural Information

Molecular Formula

C₁₆H₂₁NO₃

SMILES

CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)C2=CC=CC=C2

InChI

InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-11-7-10-13(17)14(18)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/t13-/m0/s1

InChIKey

XJQDKMPOKJENLS-ZDUSSCGKSA-N

Compound name

tert-butyl (2S)-2-benzoylpyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 275.15213 Da
Monoisotopic Mass: 3.0
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]+	276.159406	165.7
[M+Na]+	298.141348	170.7
[M-H]-	274.144854	170.6
[M+NH4]+	293.185953	182.0
[M+K]+	314.115288	168.8
[M+H-H2O]+	258.149390	158.6
[M+HCOO]-	320.150331	183.5
[M+CH3COO]-	334.165981	196.8
[M+Na-2H]-	296.126796	166.2
[M]+	275.15158142	165.3
[M]-	275.15267858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe