CID 67411808

1312131-45-5

Structural Information

Molecular Formula

C₁₂H₂₂ClNO₃

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)(CO)CCl

InChI

InChI=1S/C12H22ClNO3/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-15)5-7-14/h15H,4-9H2,1-3H3

InChIKey

CSLWIKIJFFEYPB-UHFFFAOYSA-N

Compound name

tert-butyl 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 263.1288 Da
Monoisotopic Mass: 1.6
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]+	264.136076	159.8
[M+Na]+	286.118018	165.6
[M-H]-	262.121524	160.0
[M+NH4]+	281.162623	177.6
[M+K]+	302.091958	163.0
[M+H-H2O]+	246.126060	155.5
[M+HCOO]-	308.127001	170.1
[M+CH3COO]-	322.142651	190.4
[M+Na-2H]-	284.103466	163.0
[M]+	263.12825142	160.1
[M]-	263.12934858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe