CID 71629112

1421020-61-2

Structural Information

Molecular Formula

C₁₂H₁₉N₃O₂S

SMILES

CC(C)(C)OC(=O)N[C@@H]1CCN(C1)C2=NC=CS2

InChI

InChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)14-9-4-6-15(8-9)10-13-5-7-18-10/h5,7,9H,4,6,8H2,1-3H3,(H,14,16)/t9-/m1/s1

InChIKey

JTJAKTMVQANUAW-SECBINFHSA-N

Compound name

tert-butyl N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.1198 Da
Monoisotopic Mass: 2.3
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]+	270.127076	164.5
[M+Na]+	292.109018	170.8
[M-H]-	268.112524	169.0
[M+NH4]+	287.153623	182.3
[M+K]+	308.082958	169.3
[M+H-H2O]+	252.117060	157.6
[M+HCOO]-	314.118001	179.9
[M+CH3COO]-	328.133651	194.4
[M+Na-2H]-	290.094466	163.4
[M]+	269.11925142	165.8
[M]-	269.12034858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.