CID 115774

64048-09-5

Structural Information

Molecular Formula

C₁₄H₂₁NO₂S

SMILES

CC1CCCCN1CCCOC(=O)C2=CC=CS2

InChI

InChI=1S/C14H21NO2S/c1-12-6-2-3-8-15(12)9-5-10-17-14(16)13-7-4-11-18-13/h4,7,11-12H,2-3,5-6,8-10H2,1H3

InChIKey

WYDBQEACYWRGIP-UHFFFAOYSA-N

Compound name

3-(2-methylpiperidin-1-yl)propyl thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.1293 Da
Monoisotopic Mass: 3.5
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]+	268.136576	163.7
[M+Na]+	290.118518	168.5
[M-H]-	266.122024	168.2
[M+NH4]+	285.163123	181.0
[M+K]+	306.092458	165.6
[M+H-H2O]+	250.126560	156.3
[M+HCOO]-	312.127501	177.9
[M+CH3COO]-	326.143151	193.8
[M+Na-2H]-	288.103966	161.4
[M]+	267.12875142	164.1
[M]-	267.12984858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.