CID 53484106

Chembl1814829

Structural Information

Molecular Formula

C₁₂H₁₉NO₃S

SMILES

CCCCCC(=O)CC(=O)N[C@H]1CCSC1=O

InChI

InChI=1S/C12H19NO3S/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1

InChIKey

JNXSGGJSWVMKAD-JTQLQIEISA-N

Compound name

3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 257.10855 Da
Monoisotopic Mass: 2.0
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]+	258.11583	161.9
[M+Na]+	280.09777	166.1
[M-H]-	256.10127	164.5
[M+NH4]+	275.14237	180.4
[M+K]+	296.07171	163.7
[M+H-H2O]+	240.10581	155.7
[M+HCOO]-	302.10675	178.0
[M+CH3COO]-	316.12240	195.4
[M+Na-2H]-	278.08322	158.8
[M]+	257.10800	163.4
[M]-	257.10910	163.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.