CID 58694772

581060-27-7

Structural Information

Molecular Formula

C₁₁H₂₁NO₂S

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)CS

InChI

InChI=1S/C11H21NO2S/c1-11(2,3)14-10(13)12-6-4-9(8-15)5-7-12/h9,15H,4-8H2,1-3H3

InChIKey

VEPAXJUGIFPJNK-UHFFFAOYSA-N

Compound name

tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 231.1293 Da
Monoisotopic Mass: 2.1
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]+	232.136576	154.5
[M+Na]+	254.118518	159.6
[M-H]-	230.122024	156.1
[M+NH4]+	249.163123	172.0
[M+K]+	270.092458	158.2
[M+H-H2O]+	214.126560	148.5
[M+HCOO]-	276.127501	165.7
[M+CH3COO]-	290.143151	188.3
[M+Na-2H]-	252.103966	154.6
[M]+	231.12875142	154.9
[M]-	231.12984858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe