CID 121204754

2097958-53-5

Structural Information

Molecular Formula

C₁₃H₁₉ClN₄O₂

SMILES

CC1=NC(=CC(=N1)Cl)NC2CN(C2)C(=O)OC(C)(C)C

InChI

InChI=1S/C13H19ClN4O2/c1-8-15-10(14)5-11(16-8)17-9-6-18(7-9)12(19)20-13(2,3)4/h5,9H,6-7H2,1-4H3,(H,15,16,17)

InChIKey

KWVBVLUDQHNJOI-UHFFFAOYSA-N

Compound name

tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.11966 Da
Monoisotopic Mass: 2.6
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]+	299.126936	169.5
[M+Na]+	321.108878	176.3
[M-H]-	297.112384	171.8
[M+NH4]+	316.153483	175.4
[M+K]+	337.082818	175.8
[M+H-H2O]+	281.116920	155.6
[M+HCOO]-	343.117861	181.3
[M+CH3COO]-	357.133511	206.9
[M+Na-2H]-	319.094326	172.3
[M]+	298.11911142	180.7
[M]-	298.12020858	180.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.