CID 22308478

954232-45-2

Structural Information

Molecular Formula

C₁₄H₂₀ClN₃O₂

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=NC=N2)Cl

InChI

InChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-6-4-10(5-7-18)11-8-12(15)17-9-16-11/h8-10H,4-7H2,1-3H3

InChIKey

ROQUICCMYRNFIT-UHFFFAOYSA-N

Compound name

tert-butyl 4-(6-chloropyrimidin-4-yl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 297.1244 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]+	298.131676	169.7
[M+Na]+	320.113618	176.3
[M-H]-	296.117124	171.6
[M+NH4]+	315.158223	181.7
[M+K]+	336.087558	172.3
[M+H-H2O]+	280.121660	160.7
[M+HCOO]-	342.122601	179.1
[M+CH3COO]-	356.138251	199.7
[M+Na-2H]-	318.099066	172.6
[M]+	297.12385142	169.5
[M]-	297.12494858	169.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe