CID 473073

Chembl14876

Structural Information

Molecular Formula

C₁₇H₂₂N₂O₂S

SMILES

CCC(=O)C1=CC2=C(C=C1)N(C(=O)S2)CCN3CCCCC3

InChI

InChI=1S/C17H22N2O2S/c1-2-15(20)13-6-7-14-16(12-13)22-17(21)19(14)11-10-18-8-4-3-5-9-18/h6-7,12H,2-5,8-11H2,1H3

InChIKey

VMNMHNKWKQYHRC-UHFFFAOYSA-N

Compound name

3-(2-piperidin-1-ylethyl)-6-propanoyl-1,3-benzothiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 318.1402 Da
Monoisotopic Mass: 2.9
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]+	319.147476	174.1
[M+Na]+	341.129418	182.1
[M-H]-	317.132924	178.9
[M+NH4]+	336.174023	189.4
[M+K]+	357.103358	176.9
[M+H-H2O]+	301.137460	166.2
[M+HCOO]-	363.138401	187.5
[M+CH3COO]-	377.154051	184.6
[M+Na-2H]-	339.114866	173.0
[M]+	318.13965142	176.6
[M]-	318.14074858	176.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.