CID 53412057

165530-45-0

Structural Information

Molecular Formula

C₁₂H₂₃ClN₂O₂

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)CCCCl

InChI

InChI=1S/C12H23ClN2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3

InChIKey

YRYNLXXXMXAVKV-UHFFFAOYSA-N

Compound name

tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 262.1448 Da
Monoisotopic Mass: 1.9
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]+	263.15208	162.9
[M+Na]+	285.13402	168.2
[M-H]-	261.13752	162.5
[M+NH4]+	280.17862	178.0
[M+K]+	301.10796	165.5
[M+H-H2O]+	245.14206	156.1
[M+HCOO]-	307.14300	173.0
[M+CH3COO]-	321.15865	194.1
[M+Na-2H]-	283.11947	164.9
[M]+	262.14425	163.6
[M]-	262.14535	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe