CID 18697980

203519-88-4

Structural Information

Molecular Formula

C₁₃H₁₉ClN₄O₂

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=NC=N2)Cl

InChI

InChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-6-4-17(5-7-18)11-8-10(14)15-9-16-11/h8-9H,4-7H2,1-3H3

InChIKey

OKGUCUQGOHTRAC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 298.11966 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]+	299.126936	170.0
[M+Na]+	321.108878	177.0
[M-H]-	297.112384	170.6
[M+NH4]+	316.153483	180.5
[M+K]+	337.082818	173.0
[M+H-H2O]+	281.116920	160.3
[M+HCOO]-	343.117861	178.3
[M+CH3COO]-	357.133511	199.6
[M+Na-2H]-	319.094326	173.4
[M]+	298.11911142	169.9
[M]-	298.12020858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe